diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim b/TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim
new file mode 100644
index 000000000..0d6a82a80
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim
@@ -0,0 +1,70 @@
+#
+# : ::: ::: :::: :::: ::::::::: ::::::::
+# :+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+
+# +:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
+# +#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
+# +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
+# #+# #+# #+# #+# #+# #+# #+# #+# #+#
+# ### ### ### ### ### ######### ########
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+HF_and_locXC # [R] Hartree-Fock
+gw0 # [R] GW approximation
+mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+el_el_corr # [R] Electron-Electron Correlation
+dyson # [R] Dyson Equation solver
+rim_cut # [R] Coulomb potential
+em1d # [R][X] Dynamically Screened Interaction
+#DegFix # Force the code to impose the energy levels to respect their degeneracy
+RandQpts=2000000 # [RIM] Number of random q-points in the BZ
+RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+% CUTBox
+ 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+%
+CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
+EXXRLvcs= 229 RL # [XX] Exchange RL components
+VXCRLvcs= 229 RL # [XC] XCpotential RL components
+Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+% QpntsRXm
+ 1 | 8 | # [Xm] Transferred momenta
+%
+% BndsRnXm
+ 1 | 20 | # [Xm] Polarization function bands
+%
+NGsBlkXm= 1 Ry # [Xm] Response block size
+% LongDrXm
+ 1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
+%
+EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+% EnRngeXm
+ 0.00000 | 4.00000 | Ha # [Xm] Energy range
+%
+% ImRngeXm
+ 1.00000 | 1.00000 | Ha # [Xm] Imaginary range
+%
+% DmRngeXm
+ 0.00001 | 0.10000 | Ha # [Xm] Damping range
+%
+ETStpsXm= 16 # [Xm] Total Energy steps
+IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+#mpERdb # [Xm] Write to disk MPA poles and residues
+% GbndRnge
+ 1 | 20 | # [GW] G[W] bands range
+%
+GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+%QPkrange # [GW] QP generalized Kpoint/Band indices
+1|1|1|2|
+3|3|1|2|
+5|5|2|2|
+8|8|1|2|
+%
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim_rimw b/TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim_rimw
new file mode 100644
index 000000000..517d74077
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/INPUTS/06_GW_MPA_rim_rimw
@@ -0,0 +1,73 @@
+#
+# ____ ____ _ ____ ____ ______ ___
+# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
+# \ \ / / / _ \ | \/ | | |_) | / .-. \
+# \ \/ / / ___ \ | |\ /| | | __". | | | |
+# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
+# |______||____| |____||_____||_____||_______/ `.___."
+#
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+HF_and_locXC # [R] Hartree-Fock
+gw0 # [R] GW approximation
+mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+el_el_corr # [R] Electron-Electron Correlation
+dyson # [R] Dyson Equation solver
+rim_cut # [R] Coulomb potential
+rim_w # [R] Screened coulomb potential
+em1d # [R][X] Dynamically Screened Interaction
+#DegFix # Force the code to impose the energy levels to respect their degeneracy
+RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+RandGvecW= 1 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+% CUTBox
+ 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+%
+CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
+EXXRLvcs= 229 RL # [XX] Exchange RL components
+VXCRLvcs= 229 RL # [XC] XCpotential RL components
+Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+% QpntsRXm
+ 1 | 8 | # [Xm] Transferred momenta
+%
+% BndsRnXm
+ 1 | 20 | # [Xm] Polarization function bands
+%
+NGsBlkXm= 3 Ry # [Xm] Response block size
+% LongDrXm
+ 1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
+%
+EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+% EnRngeXm
+ 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+%
+% ImRngeXm
+ 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+%
+% DmRngeXm
+ 0.100000E-4 | 0.100000 | Ha # [Xm] Damping range
+%
+ETStpsXm= 16 # [Xm] Total Energy steps
+IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+#mpERdb # [Xm] Write to disk MPA poles and residues
+% GbndRnge
+ 1 | 20 | # [GW] G[W] bands range
+%
+GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+%QPkrange # [GW] QP generalized Kpoint/Band indices
+1|1|1|2|
+3|3|1|2|
+5|5|2|2|
+8|8|1|2|
+%
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/l-06_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/l-06_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..39ff2d82c
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/l-06_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
@@ -0,0 +1,96 @@
+
+
+ __ __ _______ __ __ _______ _______
+| | | || _ || |_| || _ || |
+| |_| || |_| || || |_| || _ |
+| || || || || | | |
+|_ _|| || || _ | | |_| |
+ | | | _ || ||_|| || |_| || |
+ |___| |__| |__||_| |_||_______||_______|
+
+
+ <---> [01] MPI/OPENMP structure, Files & I/O Directories
+ <---> [02] CORE Variables Setup
+ <---> [02.01] Unit cells
+ <---> [02.02] Symmetries
+ <---> [02.03] Reciprocal space
+ <---> [02.04] K-grid lattice
+ <---> Grid dimensions : 4 4 4
+ <---> [02.05] Energies & Occupations
+ <---> [WARNING] [X] Metallic system
+ <---> [03] Transferred momenta grid and indexing
+ <---> [04] Coloumb potential Random Integration (RIM)
+ <---> [04.01] RIM initialization
+ <---> Random points | | [000%] --(E) --(X)
+ <---> Random points |########################################| [100%] --(E) --(X)
+ <---> [04.02] RIM integrals
+ <---> Momenta loop | | [000%] --(E) --(X)
+ <---> Momenta loop |########################################| [100%] --(E) --(X)
+ <---> [05] Dipoles
+ <---> [05.01] Setup: observables and procedures
+ <02s> [DIP] Database not correct or missing. To be computed
+ <02s> [x,Vnl] computed using 4 projectors
+ <02s> R V P [g-space] | | [000%] --(E) --(X)
+ <03s> R V P [g-space] |########################################| [100%] --(E) --(X)
+ <03s> [06] Dynamic Dielectric Matrix (MPA)
+ <03s> [LA] SERIAL linear algebra
+ <03s> [FFT-X] Mesh size: 9 9 9
+ <03s> [X-CG] R(p) Tot o/o(of R): 160 1917 100
+ <03s> [WARNING] The system is a metal but Drude term not included.
+ <03s> Xo@q[1] | | [000%] --(E) --(X)
+ <03s> Xo@q[1] |########################################| [100%] --(E) --(X)
+ <03s> X@q[1] | | [000%] --(E) --(X)
+ <03s> X@q[1] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 401 1918 100
+ <03s> Xo@q[2] | | [000%] --(E) --(X)
+ <03s> Xo@q[2] |########################################| [100%] --(E) --(X)
+ <03s> X@q[2] | | [000%] --(E) --(X)
+ <03s> X@q[2] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 248 1912 100
+ <03s> Xo@q[3] | | [000%] --(E) --(X)
+ <03s> Xo@q[3] |########################################| [100%] --(E) --(X)
+ <03s> X@q[3] | | [000%] --(E) --(X)
+ <03s> X@q[3] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 325 1918 100
+ <03s> Xo@q[4] | | [000%] --(E) --(X)
+ <03s> Xo@q[4] |########################################| [100%] --(E) --(X)
+ <03s> X@q[4] | | [000%] --(E) --(X)
+ <03s> X@q[4] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 482 1917 100
+ <03s> Xo@q[5] | | [000%] --(E) --(X)
+ <03s> Xo@q[5] |########################################| [100%] --(E) --(X)
+ <03s> X@q[5] | | [000%] --(E) --(X)
+ <03s> X@q[5] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 339 1920 100
+ <03s> Xo@q[6] | | [000%] --(E) --(X)
+ <03s> Xo@q[6] |########################################| [100%] --(E) --(X)
+ <03s> X@q[6] | | [000%] --(E) --(X)
+ <03s> X@q[6] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 246 1914 100
+ <03s> Xo@q[7] | | [000%] --(E) --(X)
+ <03s> Xo@q[7] |########################################| [100%] --(E) --(X)
+ <03s> X@q[7] | | [000%] --(E) --(X)
+ <03s> X@q[7] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 312 1918 100
+ <03s> Xo@q[8] | | [000%] --(E) --(X)
+ <03s> Xo@q[8] |########################################| [100%] --(E) --(X)
+ <03s> X@q[8] | | [000%] --(E) --(X)
+ <03s> X@q[8] |########################################| [100%] --(E) --(X)
+ <03s> [07] Local Exchange-Correlation + Non-Local Fock
+ <03s> [FFT-HF/Rho] Mesh size: 14 14 14
+ <03s> EXS | | [000%] --(E) --(X)
+ <03s> EXS |########################################| [100%] --(E) --(X)
+ <03s> [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ <03s> [xc] LIBXC used to calculate xc functional
+ <03s> [07.01] Hartree-Fock occupations report
+ <03s> [WARNING] [Hartree-Fock] Metallic system
+ <03s> [08] Dyson equation: Newton solver
+ <03s> [08.01] G0W0 (W MPA)
+ <03s> [FFT-GW] Mesh size: 9 9 9
+ <03s> G0W0 (W MPA) | | [000%] --(E) --(X)
+ <05s> G0W0 (W MPA) |########################################| [100%] --(E) --(X)
+ <05s> [08.02] QP properties and I/O
+ <05s> [09] Timing Overview
+ <05s> [10] Memory Overview
+ <05s> [11] Game Over & Game summary
+ <05s> [TIMING] [Time-Profile]: 05s
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/l-06_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/l-06_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..2e277c739
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/l-06_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
@@ -0,0 +1,108 @@
+
+
+
+_| _| _|_| _| _| _|_|_| _|_|
+ _| _| _| _| _|_| _|_| _| _| _| _|
+ _| _|_|_|_| _| _| _| _|_|_| _| _|
+ _| _| _| _| _| _| _| _| _|
+ _| _| _| _| _| _|_|_| _|_|
+
+
+
+ <---> [01] MPI/OPENMP structure, Files & I/O Directories
+ <---> [02] CORE Variables Setup
+ <---> [02.01] Unit cells
+ <---> [02.02] Symmetries
+ <---> [02.03] Reciprocal space
+ <---> [02.04] K-grid lattice
+ <---> Grid dimensions : 4 4 4
+ <---> [02.05] Energies & Occupations
+ <---> [WARNING] [X] Metallic system
+ <---> [03] Transferred momenta grid and indexing
+ <---> [04] Coloumb potential Random Integration (RIM)
+ <---> [04.01] RIM initialization
+ <---> Random points | | [000%] --(E) --(X)
+ <---> Random points |########################################| [100%] --(E) --(X)
+ <---> [04.02] RIM integrals
+ <---> Momenta loop | | [000%] --(E) --(X)
+ <---> Momenta loop |########################################| [100%] --(E) --(X)
+ <---> [05] Dipoles
+ <---> [05.01] Setup: observables and procedures
+ <02s> [DIP] Database not correct or missing. To be computed
+ <02s> [x,Vnl] computed using 4 projectors
+ <02s> R V P [g-space] | | [000%] --(E) --(X)
+ <03s> R V P [g-space] |########################################| [100%] --(E) --(X)
+ <03s> [06] Dynamic Dielectric Matrix (MPA)
+ <03s> [LA] SERIAL linear algebra
+ <03s> [FFT-X] Mesh size: 9 9 9
+ <03s> [X-CG] R(p) Tot o/o(of R): 160 1917 100
+ <03s> [WARNING] The system is a metal but Drude term not included.
+ <03s> Xo@q[1] | | [000%] --(E) --(X)
+ <03s> Xo@q[1] |########################################| [100%] --(E) --(X)
+ <03s> X@q[1] | | [000%] --(E) --(X)
+ <03s> X@q[1] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 401 1918 100
+ <03s> Xo@q[2] | | [000%] --(E) --(X)
+ <03s> Xo@q[2] |########################################| [100%] --(E) --(X)
+ <03s> X@q[2] | | [000%] --(E) --(X)
+ <03s> X@q[2] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 248 1912 100
+ <03s> Xo@q[3] | | [000%] --(E) --(X)
+ <03s> Xo@q[3] |########################################| [100%] --(E) --(X)
+ <03s> X@q[3] | | [000%] --(E) --(X)
+ <03s> X@q[3] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 325 1918 100
+ <03s> Xo@q[4] | | [000%] --(E) --(X)
+ <03s> Xo@q[4] |########################################| [100%] --(E) --(X)
+ <03s> X@q[4] | | [000%] --(E) --(X)
+ <03s> X@q[4] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 482 1917 100
+ <03s> Xo@q[5] | | [000%] --(E) --(X)
+ <03s> Xo@q[5] |########################################| [100%] --(E) --(X)
+ <03s> X@q[5] | | [000%] --(E) --(X)
+ <03s> X@q[5] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 339 1920 100
+ <03s> Xo@q[6] | | [000%] --(E) --(X)
+ <03s> Xo@q[6] |########################################| [100%] --(E) --(X)
+ <03s> X@q[6] | | [000%] --(E) --(X)
+ <03s> X@q[6] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 246 1914 100
+ <03s> Xo@q[7] | | [000%] --(E) --(X)
+ <03s> Xo@q[7] |########################################| [100%] --(E) --(X)
+ <03s> X@q[7] | | [000%] --(E) --(X)
+ <03s> X@q[7] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 312 1918 100
+ <03s> Xo@q[8] | | [000%] --(E) --(X)
+ <03s> Xo@q[8] |########################################| [100%] --(E) --(X)
+ <03s> X@q[8] | | [000%] --(E) --(X)
+ <03s> X@q[8] |########################################| [100%] --(E) --(X)
+ <03s> [07] Local Exchange-Correlation + Non-Local Fock
+ <03s> [FFT-HF/Rho] Mesh size: 14 14 14
+ <03s> EXS | | [000%] --(E) --(X)
+ <03s> EXS |########################################| [100%] --(E) --(X)
+ <03s> [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ <03s> [xc] LIBXC used to calculate xc functional
+ <03s> [07.01] Hartree-Fock occupations report
+ <03s> [WARNING] [Hartree-Fock] Metallic system
+ <03s> [08] Dyson equation: Newton solver
+ <03s> [08.01] RIM-W interpolation
+ <03s> [WARNING] RIM-W works only for 3D or 2D with slab cutoff
+ <03s> [08.02] RIM-W integrals
+ <03s> Random points | | [000%] --(E) --(X)
+ <05s> Random points |########################################| [100%] --(E) --(X)
+ <05s> [08.03] RIM integrals
+ <05s> Momenta loop | | [000%] --(E) --(X)
+ <14s> Momenta loop |##### | [012%] 09s(E) 01m-16s(X)
+ <21s> Momenta loop |######################### | [062%] 16s(E) 25s(X)
+ <26s> Momenta loop |########################################| [100%] 21s(E) 21s(X)
+ <26s> [08.03.01] G0W0 (W MPA)
+ <26s> [FFT-GW] Mesh size: 9 9 9
+ <26s> G0W0 (W MPA) | | [000%] --(E) --(X)
+ <32s> G0W0 (W MPA) |############################## | [075%] 05s(E) 07s(X)
+ <32s> G0W0 (W MPA) |########################################| [100%] 06s(E) 06s(X)
+ <33s> [08.03.02] QP properties and I/O
+ <33s> [MEMORY] 109.3750 [Mb] Host :vslab ([08.03] RIM integrals)
+ <33s> [09] Timing Overview
+ <33s> [10] Memory Overview
+ <33s> [11] Game Over & Game summary
+ <33s> [TIMING] [Time-Profile]: 33s
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.HF_and_locXC b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.HF_and_locXC
new file mode 100644
index 000000000..f7851f1b2
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.HF_and_locXC
@@ -0,0 +1,28 @@
+ -0.5920938
+ 0
+ -0.1031483
+ 0
+ -0.4540072
+ 0
+ -0.4463357
+ 0
+ -0.3495839
+ 0
+ -0.3913958
+ 0
+ -0.3913693
+ 0
+ -0.3549144
+ 0
+ -0.3595449
+ 0
+ -0.353059
+ 0
+ -0.3568551
+ 0
+ -0.3553241
+ 0
+ -0.3578805
+ 3.72529E-09
+ -0.3578805
+ 1.862645E-09
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.QP b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.QP
new file mode 100644
index 000000000..4fb86a605
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.QP
@@ -0,0 +1,14 @@
+ 0.8800586
+ -0.1409181
+ 0.7419246
+ -0.02506497
+ 0.7155415
+ -0.03940878
+ 0.7231874
+ -0.03457781
+ 0.7377483
+ -0.008589091
+ 0.7196411
+ -0.02124993
+ 0.7199355
+ -0.02127631
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.RIM b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.RIM
new file mode 100644
index 000000000..3a4491c77
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.ndb.RIM
@@ -0,0 +1,8 @@
+ 0.02080612
+ 0.002395927
+ 0.0005721975
+ 0.001795956
+ 0.000625594
+ 0.0008663696
+ 0.0004275881
+ 0.0003410493
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.qp b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.qp
new file mode 100644
index 000000000..91bb2fb48
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim.qp
@@ -0,0 +1,137 @@
+#
+# ooooo oooo .. ooo ooo ooooooooo. .oooo.
+# `88. .8" .88. `88. .88 `88" `Y8b dP" `Yb
+# `88. .8" .8"88. 888b d"88 88 888 88 88
+# `88.8" .8" `88. 8 Y88. .P 88 88oooo888" 88 88
+# `88" .88ooo888. 8 `888" 88 88 `88b 88 88
+# 88 .8" `88. 8 Y 88 88 .88P `8b d8"
+# o88o88o 888o8 88 o88bood8P" `Ybod8P"
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+#
+# GW solver : Newton
+# GW approximation : MPA
+# MPA number of poles : 0.00000000
+# RIM G`s : 1
+# RIM random pts : 2000000
+# dS/dw steps : 2
+# dS/dw step : 0.100000001 [ev]
+# X G`s : 9 [used]
+# X G`s : 9 [disk]
+# X bands : 1 20
+# X poles : 100.000000 [o/o]
+# X e/h E range : -1.00000000 -1.00000000 [ev]
+# X Hxc Kernel : HARTREE
+# X damping range : 0.272113830E-3 2.72113848 [ev]
+# X Steps : 16
+# X BZ energy Double Grid : no
+# X Optical Averaged directions : none
+# Sc/G bands : 1 20
+# Sc/G damping : 0.100000001 [ev]
+# Sc/G propagator order : 1
+# Sc bands terminator : no
+# Sx RL components : 229
+#
+# QP @ state[ 1 ] K range : 1 1
+# QP @ state[ 1 ] b range : 1 2
+# QP @ state[ 2 ] K range : 3 3
+# QP @ state[ 2 ] b range : 1 2
+# QP @ state[ 3 ] K range : 5 5
+# QP @ state[ 3 ] b range : 2 2
+# QP @ state[ 4 ] K range : 8 8
+# QP @ state[ 4 ] b range : 1 2
+# GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+#
+# Vxc =Slater exchange(X)+Perdew & Zunger(C)
+# Vnlxc=Hartree-Fock
+#
+# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
+#
+ 1 1 -10.74593 0.546657 6.817594
+ 1 2 13.62617 0.448959 -6.348180
+ 3 1 -3.963315 0.110630 2.890532
+ 3 2 -3.735546 0.196497 2.697592
+ 5 2 -0.034918 0.154728 0.053410
+ 8 1 -0.136848 0.145736 1.113919
+ 8 2 -0.136848 0.156754 1.128416
+#
+# 04/10/2026 at 12:31 yambo @ corvina [start]
+# 04/10/2026 at 12:31 [end]
+#
+# Timing [Min/Max/Average]: 05s/05s/05s
+#
+# .-Input file yambo.in
+# | HF_and_locXC # [R] Hartree-Fock
+# | gw0 # [R] GW approximation
+# | dyson # [R] Dyson Equation solver
+# | rim_cut # [R] Coulomb potential
+# | em1d # [R][X] Dynamically Screened Interaction
+# | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+# | el_el_corr # [R] Electron-Electron Correlation
+# | ElecTemp= 0.025861 eV # Electronic Temperature
+# | BoseTemp= 0.025861 eV # Bosonic Temperature
+# | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+# | FFTGvecs= 181 RL # [FFT] Plane-waves
+# | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+# | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+# | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+# | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+# | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+# | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+# | CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+# | % CUTBox
+# | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+# | %
+# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+# | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+# | EXXRLvcs= 229 RL # [XX] Exchange RL components
+# | VXCRLvcs= 229 RL # [XC] XCpotential RL components
+# | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+# | % QpntsRXm
+# | 1 | 8 | # [Xm] Transferred momenta
+# | %
+# | % BndsRnXm
+# | 1 | 20 | # [Xm] Polarization function bands
+# | %
+# | NGsBlkXm= 2 Ry # [Xm] Response block size
+# | % LongDrXm
+# | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+# | %
+# | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+# | EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+# | % EnRngeXm
+# | 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+# | %
+# | % ImRngeXm
+# | 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+# | %
+# | % DmRngeXm
+# | 0.100000E-4 | 0.100000 | Ha # [Xm] Damping range
+# | %
+# | ETStpsXm= 16 # [Xm] Total Energy steps
+# | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+# | #mpERdb # [Xm] Write to disk MPA poles and residues
+# | % GbndRnge
+# | 1 | 20 | # [GW] G[W] bands range
+# | %
+# | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+# | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+# | %QPkrange # [GW] QP generalized Kpoint/Band indices
+# | 1|1|1|2|
+# | 3|3|1|2|
+# | 5|5|2|2|
+# | 8|8|1|2|
+# | %
+# | %QPerange # [GW] QP generalized Kpoint/Energy indices
+# | 1|8| 0.000000|-1.000000|
+# | %
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.ndb.HF_and_locXC b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.ndb.HF_and_locXC
new file mode 100644
index 000000000..f7851f1b2
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.ndb.HF_and_locXC
@@ -0,0 +1,28 @@
+ -0.5920938
+ 0
+ -0.1031483
+ 0
+ -0.4540072
+ 0
+ -0.4463357
+ 0
+ -0.3495839
+ 0
+ -0.3913958
+ 0
+ -0.3913693
+ 0
+ -0.3549144
+ 0
+ -0.3595449
+ 0
+ -0.353059
+ 0
+ -0.3568551
+ 0
+ -0.3553241
+ 0
+ -0.3578805
+ 3.72529E-09
+ -0.3578805
+ 1.862645E-09
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.ndb.QP b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.ndb.QP
new file mode 100644
index 000000000..fb2470cfe
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.ndb.QP
@@ -0,0 +1,14 @@
+ 1.505381
+ -0.0532196
+ 1.075729
+ 0.07669244
+ 0.7674354
+ -0.007504458
+ 0.7833577
+ -0.00190833
+ 0.7903019
+ 0.004831837
+ 0.7657348
+ -0.02102499
+ 0.7656256
+ -0.02178108
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.ndb.RIM b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.ndb.RIM
new file mode 100644
index 000000000..3a4491c77
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.ndb.RIM
@@ -0,0 +1,8 @@
+ 0.02080612
+ 0.002395927
+ 0.0005721975
+ 0.001795956
+ 0.000625594
+ 0.0008663696
+ 0.0004275881
+ 0.0003410493
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.qp b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.qp
new file mode 100644
index 000000000..49dffc3d7
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/o-06_GW_MPA_rim_rimw.qp
@@ -0,0 +1,140 @@
+#
+#
+# Y88b / e e e 888~~\ ,88~-_
+# Y88b / d8b d8b d8b 888 | d888 \
+# Y88b/ /Y88b d888bdY88b 888 _/ 88888 |
+# Y8Y / Y88b / Y88Y Y888b 888 \ 88888 |
+# Y /____Y88b / YY Y888b 888 | Y888 /
+# / / Y88b / Y888b 888__/ `88_-~
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+#
+# GW solver : Newton
+# GW approximation : MPA
+# MPA number of poles : 0.00000000
+# RIM G`s : 1
+# RIM random pts : 2000000
+# dS/dw steps : 2
+# dS/dw step : 0.100000001 [ev]
+# X G`s : 27 [used]
+# X G`s : 27 [disk]
+# X bands : 1 20
+# X poles : 100.000000 [o/o]
+# X e/h E range : -1.00000000 -1.00000000 [ev]
+# X Hxc Kernel : HARTREE
+# X damping range : 0.272113830E-3 2.72113848 [ev]
+# X Steps : 16
+# X BZ energy Double Grid : no
+# X Optical Averaged directions : none
+# Sc/G bands : 1 20
+# Sc/G damping : 0.100000001 [ev]
+# Sc/G propagator order : 1
+# Sc bands terminator : no
+# Sx RL components : 229
+#
+# QP @ state[ 1 ] K range : 1 1
+# QP @ state[ 1 ] b range : 1 2
+# QP @ state[ 2 ] K range : 3 3
+# QP @ state[ 2 ] b range : 1 2
+# QP @ state[ 3 ] K range : 5 5
+# QP @ state[ 3 ] b range : 2 2
+# QP @ state[ 4 ] K range : 8 8
+# QP @ state[ 4 ] b range : 1 2
+# GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+#
+# Vxc =Slater exchange(X)+Perdew & Zunger(C)
+# Vnlxc=Hartree-Fock
+#
+# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
+#
+ 1 1 -10.74593 -0.012847 6.384757
+ 1 2 13.62617 0.326714 -6.744565
+ 3 1 -3.963315 -0.130632 2.574650
+ 3 2 -3.735546 -0.057786 2.360626
+ 5 2 -0.034918 -0.059028 -0.230771
+ 8 1 -0.136848 -0.105448 0.773511
+ 8 2 -0.136848 -0.105962 0.772061
+#
+# 04/10/2026 at 12:32 yambo @ corvina [start]
+# 04/10/2026 at 12:32 [end]
+#
+# Timing [Min/Max/Average]: 33s/33s/33s
+#
+# .-Input file yambo.in
+# | HF_and_locXC # [R] Hartree-Fock
+# | gw0 # [R] GW approximation
+# | dyson # [R] Dyson Equation solver
+# | rim_cut # [R] Coulomb potential
+# | rim_w # [R] Screened coulomb potential
+# | em1d # [R][X] Dynamically Screened Interaction
+# | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+# | el_el_corr # [R] Electron-Electron Correlation
+# | ElecTemp= 0.025861 eV # Electronic Temperature
+# | BoseTemp= 0.025861 eV # Bosonic Temperature
+# | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+# | FFTGvecs= 181 RL # [FFT] Plane-waves
+# | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+# | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+# | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+# | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+# | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+# | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+# | RandGvecW= 1 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+# | rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+# | CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+# | % CUTBox
+# | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+# | %
+# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+# | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+# | EXXRLvcs= 229 RL # [XX] Exchange RL components
+# | VXCRLvcs= 229 RL # [XC] XCpotential RL components
+# | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+# | % QpntsRXm
+# | 1 | 8 | # [Xm] Transferred momenta
+# | %
+# | % BndsRnXm
+# | 1 | 20 | # [Xm] Polarization function bands
+# | %
+# | NGsBlkXm= 5 Ry # [Xm] Response block size
+# | % LongDrXm
+# | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+# | %
+# | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+# | EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+# | % EnRngeXm
+# | 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+# | %
+# | % ImRngeXm
+# | 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+# | %
+# | % DmRngeXm
+# | 0.100000E-4 | 0.100000 | Ha # [Xm] Damping range
+# | %
+# | ETStpsXm= 16 # [Xm] Total Energy steps
+# | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+# | #mpERdb # [Xm] Write to disk MPA poles and residues
+# | % GbndRnge
+# | 1 | 20 | # [GW] G[W] bands range
+# | %
+# | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+# | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+# | %QPkrange # [GW] QP generalized Kpoint/Band indices
+# | 1|1|1|2|
+# | 3|3|1|2|
+# | 5|5|2|2|
+# | 8|8|1|2|
+# | %
+# | %QPerange # [GW] QP generalized Kpoint/Energy indices
+# | 1|8| 0.000000|-1.000000|
+# | %
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/r-06_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/r-06_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..0ada1ad59
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/r-06_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
@@ -0,0 +1,718 @@
+
+ ooooo oooo .. ooo ooo ooooooooo. .oooo.
+ `88. .8" .88. `88. .88 `88" `Y8b dP" `Yb
+ `88. .8" .8"88. 888b d"88 88 888 88 88
+ `88.8" .8" `88. 8 Y88. .P 88 88oooo888" 88 88
+ `88" .88ooo888. 8 `888" 88 88 `88b 88 88
+ 88 .8" `88. 8 Y 88 88 .88P `8b d8"
+ o88o88o 888o8 88 o88bood8P" `Ybod8P"
+
+
+ Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+ Branch is 5.4
+ MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+ http://www.yambo-code.eu
+
+ 04/10/2026 at 12:31 yambo @ corvina
+ ==================================================
+
+ Cores : 1
+ Threads per core : 1
+ Threads total : 1
+ Nodes Computing : 1
+ Nodes IO : 1
+
+ Fragmented WFs : yes
+ CORE databases : .
+ Additional I/O : .
+ Communications : .
+ Input file : yambo.in
+ Report file : ./r-06_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
+ Verbose log/report : no
+ Log files : ./LOG
+
+ Job string : 06_GW_MPA_rim
+ Alt#1 string : R8
+
+ Precision : SINGLE
+
+ [RD./SAVE//ns.db1]--------------------------------------------------------------
+ Bands : 20
+ K-points : 8
+ G-vectors : 941 [RL space]
+ Components : 125 [wavefunctions]
+ Symmetries : 48 [spatial]
+ Spinor components : 1
+ Spin polarizations : 1
+ Temperature : 0.025852 [eV]
+ Electrons : 3.000000
+ WF G-vectors : 175
+ Max atoms/species : 1
+ No. of atom species : 1
+ Magnetic symmetries : no
+ - S/N 002104 ---------------------------------------------- v.04.01.05 r.14047 -
+
+ [02] CORE Variables Setup
+ =========================
+
+
+ [02.01] Unit cells
+ ==================
+
+ Cell kind : FCC
+ Atoms in the cell : Al
+ number of Al atoms : 1
+
+ List of atomic coordinates : [cc]
+ Al1 : 0.000000 0.000000 0.000000
+
+ Alat factors : 3.750000 3.750000 3.750000 [a.u.]
+ Direct lattice volume : 105.4688 [a.u.]
+ Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
+ A[ 1 ]: -1.000000 0.000000 1.000000 [iru]
+ A[ 2 ]: 0.000000 1.000000 1.000000 [iru]
+ A[ 3 ]: -1.000000 1.000000 0.000000 [iru]
+
+ Recip. lattice volume : 2.351884 [a.u.]
+ Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
+ B[ 1 ]: -0.500000 -0.500000 0.500000 [iku]
+ B[ 2 ]: 0.500000 0.500000 0.500000 [iku]
+ B[ 3 ]: -0.500000 0.500000 -0.500000 [iku]
+
+
+ [02.02] Symmetries
+ ==================
+
+ Inversion symmetry : yes
+ Spatial inversion : yes
+ Inversion index : 25
+ K-space Time-reversal : no
+ Magnetic symmetries : no
+ Group table correct : yes
+ Symmetries units : [cc]
+
+ [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 2]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 3]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 4]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 5]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 6]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 7]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 8]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 9]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 10]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 11]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 12]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 13]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 14]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 15]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 16]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 17]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 18]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 19]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 20]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 21]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+ [S 22]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 23]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 24]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 25]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 26]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 27]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 28]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 29]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 30]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 31]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 32]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 33]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 34]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 35]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 36]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 37]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 38]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 39]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 40]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 41]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 42]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 43]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 44]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 45]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 46]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 47]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 48]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+
+ [02.03] Reciprocal space
+ ========================
+
+ nG shells : 13
+ nG charge : 229
+ nG WFs : 175
+ nC WFs : 125
+ G-vecs. in first 1 shells: [ Number ]
+ 1
+ ...
+ Shell energy in first 1 shells: [ mHa ]
+ 0.000000
+ ...
+
+ [02.04] K-grid lattice
+ ======================
+
+ Compatible Grid is : 3D
+ Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
+ K_min[ 1 ] : 0.000000 0.250000 0.000000 [rlu]
+ K_min[ 2 ] : 0.000000 0.000000 0.250000 [rlu]
+ K_min[ 3 ] : 0.250000 0.000000 0.000000 [rlu]
+ Grid dimensions : 4 4 4
+ K lattice UC volume : 0.036748 [a.u.]
+
+ [02.05] Energies & Occupations
+ ==============================
+
+ [X] === General ===
+ [X] Electronic Temperature : 0.258606E-1 300.100 [eV K]
+ [X] Bosonic Temperature : 0.258606E-1 300.100 [eV K]
+ [X] Finite Temperature mode : yes
+ [X] El. density : 0.19195E+24 [cm-3]
+ [X] Fermi Level : 7.559246 [eV]
+
+ [X] === Gaps and Widths ===
+ [X] Conduction Band Min : 7.559246 [eV]
+ [X] Valence Band Max : 7.559246 [eV]
+ [X] Metallic Bands : 1 2
+ [X] Empty Bands : 3 20
+
+ [X] === Metallic Characters ===
+ [X] N of el / N of met el : 3.000000 2.946038
+ [X] Average metallic occ. : 0.368255
+
+ [WARNING] [X] Metallic system
+
+
+ [03] Transferred momenta grid and indexing
+ ==========================================
+
+ [RD./SAVE//ndb.kindx]-----------------------------------------------------------
+ Fragmentation : no
+ Polarization last K ( bz) : 64
+ Polarization last K (ibz) : 8
+ QP states : 1 8
+ X grid is uniform : yes
+ Grids (string) : X S
+ Grids (int-vector) : 1 0 0 1
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ IBZ Q-points : 8
+ BZ Q-points : 64
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ Q [1] [rlu]: 0.000000 0.000000 0.000000
+ Q [2] [rlu]: 0.000000 0.000000 0.250000
+ Q [3] [rlu]: 0.000000 0.000000 -0.500000
+ Q [4] [rlu]: 0.000000 0.250000 0.250000
+ Q [5] [rlu]: 0.000000 0.250000 0.500000
+ Q [6] [rlu]: 0.000000 0.250000 -0.250000
+ Q [7] [rlu]: 0.000000 -0.500000 -0.500000
+ Q [8] [rlu]: 0.250000 -0.500000 -0.250000
+
+ [04] Coloumb potential Random Integration (RIM)
+ ===============================================
+
+
+ [04.01] RIM initialization
+ ==========================
+
+ * Diagonal components only detected *
+
+ 8 x (sBL volume) : 0.293985 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 16003266
+ RL volume : 2.351884 [a.u.]
+ Integrated volume : 2.351403 [a.u.]
+
+
+ [04.02] RIM integrals
+ =====================
+
+ Gamma point sphere radius : 0.120613 [a.u.]
+ Points outside the sphere : 1599433
+ [Int_sBZ(q=0) 1/q^2]*(Vol_sBZ)^(-1/3) =: 7.761674
+ should be <: 7.795600
+ [WR./06_GW_MPA_rim//ndb.RIM]----------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ Coulomb cutoff potential : none
+ Coulombian RL components : 1
+ Coulombian diagonal components : yes
+ RIM random points : 2000000
+ RIM RL volume [a.u.] : 2.351403
+ Real RL volume [a.u.] : 2.351884
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Summary of Coulomb integrals for non-metallic bands |Q|[au] RIM/Bare
+
+ Q [1] 0.100000E-4 0.995648 * Q [2] 0.362760 1.064108
+ Q [4] 0.418879 1.063523 * Q [6] 0.592384 1.026087
+ Q [5] 0.694632 1.018770 * Q [3] 0.725520 1.016525
+ Q [7] 0.837758 1.012830 * Q [8] 0.936642 1.009807
+
+ [05] Dipoles
+ ============
+
+
+ [05.01] Setup: observables and procedures
+ =========================================
+
+ [RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
+ Fragmentation : yes
+ - S/N 002104 ---------------------------------------------- v.04.01.05 r.14047 -
+ [WF-Oscillators/G space/Transverse up loader] Normalization (few states) min/max : 0.000000 1.000000
+
+ [WR./06_GW_MPA_rim//ndb.dipoles]------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ DIP band range : 1 20
+ DIP band range limits : 2 1
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 181
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [06] Dynamic Dielectric Matrix (MPA)
+ ====================================
+
+ [WR./06_GW_MPA_rim//ndb.Xmpa]---------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 9
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 181
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./06_GW_MPA_rim//ndb.dipoles]------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ DIP band range : 1 20
+ DIP band range limits : 2 1
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 181
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 160 1917 100
+
+ [WARNING] The system is a metal but Drude term not included.
+ [WR./06_GW_MPA_rim//ndb.Xmpa_fragment_1]----------------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 401 1918 100
+ [WR./06_GW_MPA_rim//ndb.Xmpa_fragment_2]----------------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 248 1912 100
+ [X-CG] R(p) Tot o/o(of R): 325 1918 100
+ [X-CG] R(p) Tot o/o(of R): 482 1917 100
+ [X-CG] R(p) Tot o/o(of R): 339 1920 100
+ [X-CG] R(p) Tot o/o(of R): 246 1914 100
+ [X-CG] R(p) Tot o/o(of R): 312 1918 100
+
+ [07] Local Exchange-Correlation + Non-Local Fock
+ ================================================
+
+ [VXC] Plane waves : 229
+ [EXS] Plane waves : 229
+
+ QP @ state[ 1 ] K range: 1 1
+ QP @ state[ 1 ] b range: 1 2
+ QP @ state[ 2 ] K range: 3 3
+ QP @ state[ 2 ] b range: 1 2
+ QP @ state[ 3 ] K range: 5 5
+ QP @ state[ 3 ] b range: 2 2
+ QP @ state[ 4 ] K range: 8 8
+ QP @ state[ 4 ] b range: 1 2
+
+ [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ [xc] LIBXC used to calculate xc functional
+ [WR./06_GW_MPA_rim//ndb.HF_and_locXC]-------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Fragmentation : no
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Green`s function wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ Total number of QP states : 7
+ Exchange RL vectors : 229
+ Exchange summation bands : 2
+ RIM RL components : 1
+ RIM random points : 2000000
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [xc] E_xc : -0.817966 [Ha]
+ E_xc : -1.635933 [Ry]
+
+ Local XC kind (lXC) : Slater exchange(X)+Perdew & Zunger(C)
+ Non-Local XC kind (nlXC) : Hartree-Fock
+
+ Corrections @ K [1] : [eV]
+ <1|nlXC|1> = -16.11169 0.000000 <1|lXC|1> = -9.657713 0.000000
+ <2|nlXC|2> = -2.806807 0.000000 <2|lXC|2> = -9.783714 0.000000
+
+ Corrections @ K [3] : [eV]
+ <1|nlXC|1> = -12.35416 0.000000 <1|lXC|1> = -9.607224 0.000000
+ <2|nlXC|2> = -12.14541 0.000000 <2|lXC|2> = -9.710521 0.000000
+
+ Corrections @ K [5] : [eV]
+ <2|nlXC|2> = -9.512661 0.000000 <2|lXC|2> = -9.668859 0.000000
+
+ Corrections @ K [8] : [eV]
+ <1|nlXC|1> = -10.65042 0.000000 <1|lXC|1> = -9.738424 0.101370E-6
+ <2|nlXC|2> = -10.64970 0.000000 <2|lXC|2> = -9.738424 0.506852E-7
+
+
+ [07.01] Hartree-Fock occupations report
+ =======================================
+
+ [Hartree-Fock] === General ===
+ [Hartree-Fock] Electronic Temperature : 0.258606E-1 300.100 [eV K]
+ [Hartree-Fock] Bosonic Temperature : 0.258606E-1 300.100 [eV K]
+ [Hartree-Fock] Finite Temperature mode : yes
+ [Hartree-Fock] El. density : 0.19195E+24 [cm-3]
+ [Hartree-Fock] Fermi Level : 7.559246 [eV]
+
+ [Hartree-Fock] === Gaps and Widths ===
+ [Hartree-Fock] Conduction Band Min : 7.559246 [eV]
+ [Hartree-Fock] Valence Band Max : 7.559246 [eV]
+ [Hartree-Fock] Metallic Bands : 1 2
+ [Hartree-Fock] Empty Bands : 3 20
+
+ [Hartree-Fock] === Metallic Characters ===
+ [Hartree-Fock] N of el / N of met el : 3.000000 2.946038
+ [Hartree-Fock] Average metallic occ. : 0.368255
+
+ [WARNING] [Hartree-Fock] Metallic system
+
+
+ [08] Dyson equation: Newton solver
+ ==================================
+
+
+ [08.01] G0W0 (W MPA)
+ ====================
+
+ [ GW ] Bands range : 1 20
+ [GW/MPA] G damping [ev]: 0.100000
+
+
+ QP @ state[ 1 ] K range: 1 1
+ QP @ state[ 1 ] b range: 1 2
+ QP @ state[ 2 ] K range: 3 3
+ QP @ state[ 2 ] b range: 1 2
+ QP @ state[ 3 ] K range: 5 5
+ QP @ state[ 3 ] b range: 2 2
+ QP @ state[ 4 ] K range: 8 8
+ QP @ state[ 4 ] b range: 1 2
+
+ [RD./06_GW_MPA_rim//ndb.Xmpa]---------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 9
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 181
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ [RD./06_GW_MPA_rim//ndb.Xmpa_fragment_1]----------------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ MPA interpolation solver:PT
+ [RD./06_GW_MPA_rim//ndb.Xmpa_fragment_1]----------------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./06_GW_MPA_rim//ndb.Xmpa_fragment_2]----------------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [08.02] QP properties and I/O
+ =============================
+
+ Legend (energies in eV)
+ - B : Band - Eo : bare energy
+ - E : QP energy - Z : Renormalization factor
+ - So : Sc(Eo) - S : Sc(E)
+ - dSp: Sc derivative precision
+
+ - lXC: Local XC (Slater exchange(X)+Perdew & Zunger(C))
+ -nlXC: non-Local XC (Hartree-Fock)
+
+ QP [eV] @ K [1] (iku): 0.000000 0.000000 0.000000
+ B=1 Eo=-10.75 E=-10.20 E-Eo= 0.55 Re(Z)=0.88 Im(Z)= -0.14092 nlXC=-16.11169 lXC= -9.65771 So= 6.81759
+ B=2 Eo= 13.63 E= 14.08 E-Eo= 0.45 Re(Z)=0.74 Im(Z)=-0.025065 nlXC=-2.806807 lXC=-9.783714 So=-6.348180
+
+ QP [eV] @ K [3] (iku): 0.250000 -0.250000 0.250000
+ B=1 Eo= -3.96 E= -3.85 E-Eo= 0.11 Re(Z)=0.72 Im(Z)= -0.03941 nlXC=-12.35416 lXC= -9.60722 So= 2.89053
+ B=2 Eo= -3.74 E= -3.54 E-Eo= 0.20 Re(Z)=0.72 Im(Z)= -0.03458 nlXC=-12.14541 lXC= -9.71052 So= 2.69759
+
+ QP [eV] @ K [5] (iku): 0.375000 -0.125000 0.375000
+ B=2 Eo= -0.03 E= 0.12 E-Eo= 0.15 Re(Z)=0.74 Im(Z)=-0.858909E-2 nlXC= -9.51266 lXC= -9.66886 So= 0.534100E-1
+
+ QP [eV] @ K [8] (iku): -0.250000 -0.500000 0.000000
+ B=1 Eo= -0.14 E= 0.01 E-Eo= 0.15 Re(Z)=0.72 Im(Z)= -0.02125 nlXC=-10.65042 lXC= -9.73842 So= 1.11392
+ B=2 Eo= -0.14 E= 0.02 E-Eo= 0.16 Re(Z)=0.72 Im(Z)= -0.02128 nlXC=-10.64970 lXC= -9.73842 So= 1.12842
+
+ [WR./06_GW_MPA_rim//ndb.QP]-----------------------------------------------------
+ Lattice constants : 3.750000 3.750000 3.750000
+ Coulomb cutoff potential : none
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Green`s function energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ PPA diel. fun. energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ QP tot states : 7
+ GW solver : Newton
+ GW approximation : MPA
+ MPA number of poles : 0.000000
+ RIM G`s : 1
+ RIM random pts : 2000000
+ dS/dw steps : 2
+ dS/dw step : 0.100000 ev
+ X G`s : 9 used
+ X G`s : 9 disk
+ X bands : 1 20
+ X poles : 100.0000 o/o
+ X e/h E range : -1.000000 -1.000000 ev
+ X Hxc Kernel : HARTREE
+ X damping range : 0.272114E-3 2.72114 ev
+ X Steps : 16
+ X BZ energy Double Grid : no
+ X Optical Averaged directions : none
+ Sc/G bands : 1 20
+ Sc/G damping : 0.100000 ev
+ Sc/G propagator order : 1
+ Sc bands terminator : no
+ Sx RL components : 229
+
+ QP @ state[ 1 ] K range : 1 1
+ QP @ state[ 1 ] b range : 1 2
+ QP @ state[ 2 ] K range : 3 3
+ QP @ state[ 2 ] b range : 1 2
+ QP @ state[ 3 ] K range : 5 5
+ QP @ state[ 3 ] b range : 2 2
+ QP @ state[ 4 ] K range : 8 8
+ QP @ state[ 4 ] b range : 1 2
+ GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ ====================
+
+ Clock: global
+ GW(REDUX) : 0.0000s CPU
+ HF(REDUX) : 0.0000s CPU
+ GW(mpa)_poles_io : 0.0000s CPU ( 8 calls, 0.000 msec avg)
+ io_ATMPROJ_pwscf : 0.0000s CPU
+ io_KB_abinit : 0.0000s CPU
+ Xo (REDUX) : 0.0000s CPU ( 8 calls, 0.001 msec avg)
+ io_COL_CUT : 0.0001s CPU ( 2 calls, 0.034 msec avg)
+ io_Double_Grid : 0.0001s CPU ( 2 calls, 0.037 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_2_1) : 0.0001s CPU (128 calls, 0.001 msec avg)
+ IO_and_Messaging_switch : 0.0001s CPU ( 31 calls, 0.004 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_1_1) : 0.0001s CPU (128 calls, 0.001 msec avg)
+ PP_uspp_init : 0.0002s CPU ( 11 calls, 0.018 msec avg)
+ X (REDUX) : 0.0003s CPU ( 8 calls, 0.043 msec avg)
+ scatter_Gamp : 0.0005s CPU ( 64 calls, 0.007 msec avg)
+ DIPOLE_g_space_proj : 0.0021s CPU ( 8 calls, 0.260 msec avg)
+ XC_potential_driver : 0.0050s CPU ( 2 calls, 2.486 msec avg)
+ XCo_local : 0.0052s CPU
+ io_KB_pwscf : 0.0055s CPU ( 10 calls, 0.554 msec avg)
+ io_HF : 0.0072s CPU ( 3 calls, 2.386 msec avg)
+ FFT_setup : 0.0130s CPU ( 10 calls, 1.299 msec avg)
+ io_GROT : 0.0138s CPU ( 2 calls, 6.917 msec avg)
+ io_QINDX : 0.0156s CPU ( 2 calls, 7.819 msec avg)
+ io_QP_and_GF : 0.0173s CPU
+ SERIAL_lin_system : 0.0214s CPU (128 calls, 0.167 msec avg)
+ LINEAR ALGEBRA : 0.0215s CPU (128 calls, 0.168 msec avg)
+ X (procedure) : 0.0255s CPU ( 8 calls, 3.188 msec avg)
+ io_DIPOLES : 0.0325s CPU ( 24 calls, 1.353 msec avg)
+ GW(mpa)_poles : 0.0454s CPU ( 8 calls, 5.670 msec avg)
+ HF : 0.0494s CPU
+ GW(mpa)_init : 0.0899s CPU
+ DIPOLE_g_space : 0.1270s CPU
+ io_X : 0.1571s CPU ( 25 calls, 6.282 msec avg)
+ WF_load_FFT : 0.2119s CPU ( 11 calls, 19.265 msec avg)
+ Xo (procedure) : 0.2231s CPU ( 8 calls, 27.886 msec avg)
+ io_fragment : 0.2594s CPU ( 57 calls, 4.550 msec avg)
+ io_WF : 0.2894s CPU ( 55 calls, 5.261 msec avg)
+ Dipoles : 1.1453s CPU
+ GW(mpa)_qp_loop : 1.3517s CPU ( 64 calls, 0.021 sec avg)
+ GW(mpa) : 1.5428s CPU
+ RIM : 1.8247s CPU
+
+ [10] Memory Overview
+ ====================
+
+ Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
+ Memory treshold are: 51.20000 [Mb] (basic treshold) 512.0000 [Mb] (SAVEs treshold)
+
+
+ Max memory used : 52.09600 [Mb]
+
+ [11] Game Over & Game summary
+ =============================
+
+ 04/10/2026 at 12:31 yambo @ corvina [start]
+ 04/10/2026 at 12:31 [end]
+
+ Timing [Min/Max/Average]: 05s/05s/05s
+ [Time-Profile]: 05s
+
+ .-ACKNOWLEDGMENT
+ |
+ | The users of YAMBO have little formal obligations with respect to
+ | the YAMBO group (those specified in the GNU General Public
+ | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
+ | common practice in the scientific literature, to acknowledge the
+ | efforts of people that have made the research possible. In this
+ | spirit, please find below the reference we kindly ask you to use
+ | in order to acknowledge YAMBO
+ |
+ | Many-body perturbation theory calculations using the yambo code
+ | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
+ | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
+ | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
+ | J. Phys.: Condens. Matter 31, 325902 (2019).
+ |
+ | Yambo: An ab initio tool for excited state calculations
+ | A. Marini, C. Hogan, M. Grüning, D. Varsano
+ | Computer Physics Communications 180, 1392 (2009).
+ |
+
+ .-Input file yambo.in
+ | HF_and_locXC # [R] Hartree-Fock
+ | gw0 # [R] GW approximation
+ | dyson # [R] Dyson Equation solver
+ | rim_cut # [R] Coulomb potential
+ | em1d # [R][X] Dynamically Screened Interaction
+ | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+ | el_el_corr # [R] Electron-Electron Correlation
+ | ElecTemp= 0.025861 eV # Electronic Temperature
+ | BoseTemp= 0.025861 eV # Bosonic Temperature
+ | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+ | FFTGvecs= 181 RL # [FFT] Plane-waves
+ | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+ | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+ | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+ | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+ | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+ | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+ | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+ | CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+ | % CUTBox
+ | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+ | %
+ | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+ | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+ | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+ | EXXRLvcs= 229 RL # [XX] Exchange RL components
+ | VXCRLvcs= 229 RL # [XC] XCpotential RL components
+ | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+ | % QpntsRXm
+ | 1 | 8 | # [Xm] Transferred momenta
+ | %
+ | % BndsRnXm
+ | 1 | 20 | # [Xm] Polarization function bands
+ | %
+ | NGsBlkXm= 2 Ry # [Xm] Response block size
+ | % LongDrXm
+ | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+ | %
+ | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+ | EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+ | % EnRngeXm
+ | 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+ | %
+ | % ImRngeXm
+ | 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+ | %
+ | % DmRngeXm
+ | 0.100000E-4 | 0.100000 | Ha # [Xm] Damping range
+ | %
+ | ETStpsXm= 16 # [Xm] Total Energy steps
+ | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+ | #mpERdb # [Xm] Write to disk MPA poles and residues
+ | % GbndRnge
+ | 1 | 20 | # [GW] G[W] bands range
+ | %
+ | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+ | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+ | %QPkrange # [GW] QP generalized Kpoint/Band indices
+ | 1|1|1|2|
+ | 3|3|1|2|
+ | 5|5|2|2|
+ | 8|8|1|2|
+ | %
+ | %QPerange # [GW] QP generalized Kpoint/Energy indices
+ | 1|8| 0.000000|-1.000000|
+ | %
diff --git a/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/r-06_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/r-06_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..542864ea9
--- /dev/null
+++ b/TESTS/MAIN/Al_bulk/GW-OPTICS/REFERENCE_gpl/r-06_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
@@ -0,0 +1,827 @@
+
+
+ Y88b / e e e 888~~\ ,88~-_
+ Y88b / d8b d8b d8b 888 | d888 \
+ Y88b/ /Y88b d888bdY88b 888 _/ 88888 |
+ Y8Y / Y88b / Y88Y Y888b 888 \ 88888 |
+ Y /____Y88b / YY Y888b 888 | Y888 /
+ / / Y88b / Y888b 888__/ `88_-~
+
+
+ Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+ Branch is 5.4
+ MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+ http://www.yambo-code.eu
+
+ 04/10/2026 at 12:32 yambo @ corvina
+ ==================================================
+
+ Cores : 1
+ Threads per core : 1
+ Threads total : 1
+ Nodes Computing : 1
+ Nodes IO : 1
+
+ Fragmented WFs : yes
+ CORE databases : .
+ Additional I/O : .
+ Communications : .
+ Input file : yambo.in
+ Report file : ./r-06_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
+ Verbose log/report : no
+ Log files : ./LOG
+
+ Job string : 06_GW_MPA_rim_rimw
+ Alt#1 string : R8
+
+ Precision : SINGLE
+
+ [RD./SAVE//ns.db1]--------------------------------------------------------------
+ Bands : 20
+ K-points : 8
+ G-vectors : 941 [RL space]
+ Components : 125 [wavefunctions]
+ Symmetries : 48 [spatial]
+ Spinor components : 1
+ Spin polarizations : 1
+ Temperature : 0.025852 [eV]
+ Electrons : 3.000000
+ WF G-vectors : 175
+ Max atoms/species : 1
+ No. of atom species : 1
+ Magnetic symmetries : no
+ - S/N 002104 ---------------------------------------------- v.04.01.05 r.14047 -
+
+ [02] CORE Variables Setup
+ =========================
+
+
+ [02.01] Unit cells
+ ==================
+
+ Cell kind : FCC
+ Atoms in the cell : Al
+ number of Al atoms : 1
+
+ List of atomic coordinates : [cc]
+ Al1 : 0.000000 0.000000 0.000000
+
+ Alat factors : 3.750000 3.750000 3.750000 [a.u.]
+ Direct lattice volume : 105.4688 [a.u.]
+ Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
+ A[ 1 ]: -1.000000 0.000000 1.000000 [iru]
+ A[ 2 ]: 0.000000 1.000000 1.000000 [iru]
+ A[ 3 ]: -1.000000 1.000000 0.000000 [iru]
+
+ Recip. lattice volume : 2.351884 [a.u.]
+ Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
+ B[ 1 ]: -0.500000 -0.500000 0.500000 [iku]
+ B[ 2 ]: 0.500000 0.500000 0.500000 [iku]
+ B[ 3 ]: -0.500000 0.500000 -0.500000 [iku]
+
+
+ [02.02] Symmetries
+ ==================
+
+ Inversion symmetry : yes
+ Spatial inversion : yes
+ Inversion index : 25
+ K-space Time-reversal : no
+ Magnetic symmetries : no
+ Group table correct : yes
+ Symmetries units : [cc]
+
+ [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 2]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 3]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 4]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 5]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 6]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 7]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 8]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 9]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 10]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 11]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 12]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 13]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 14]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 15]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 16]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 17]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 18]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 19]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 20]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 21]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+ [S 22]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 23]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 24]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 25]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 26]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 27]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 28]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 29]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 30]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 31]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 32]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 33]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 34]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 35]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 36]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 37]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 38]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 39]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 40]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 41]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 42]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 43]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 44]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 45]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 46]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 47]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 48]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+
+ [02.03] Reciprocal space
+ ========================
+
+ nG shells : 13
+ nG charge : 229
+ nG WFs : 175
+ nC WFs : 125
+ G-vecs. in first 1 shells: [ Number ]
+ 1
+ ...
+ Shell energy in first 1 shells: [ mHa ]
+ 0.000000
+ ...
+
+ [02.04] K-grid lattice
+ ======================
+
+ Compatible Grid is : 3D
+ Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
+ K_min[ 1 ] : 0.000000 0.250000 0.000000 [rlu]
+ K_min[ 2 ] : 0.000000 0.000000 0.250000 [rlu]
+ K_min[ 3 ] : 0.250000 0.000000 0.000000 [rlu]
+ Grid dimensions : 4 4 4
+ K lattice UC volume : 0.036748 [a.u.]
+
+ [02.05] Energies & Occupations
+ ==============================
+
+ [X] === General ===
+ [X] Electronic Temperature : 0.258606E-1 300.100 [eV K]
+ [X] Bosonic Temperature : 0.258606E-1 300.100 [eV K]
+ [X] Finite Temperature mode : yes
+ [X] El. density : 0.19195E+24 [cm-3]
+ [X] Fermi Level : 7.559246 [eV]
+
+ [X] === Gaps and Widths ===
+ [X] Conduction Band Min : 7.559246 [eV]
+ [X] Valence Band Max : 7.559246 [eV]
+ [X] Metallic Bands : 1 2
+ [X] Empty Bands : 3 20
+
+ [X] === Metallic Characters ===
+ [X] N of el / N of met el : 3.000000 2.946038
+ [X] Average metallic occ. : 0.368255
+
+ [WARNING] [X] Metallic system
+
+
+ [03] Transferred momenta grid and indexing
+ ==========================================
+
+ [RD./SAVE//ndb.kindx]-----------------------------------------------------------
+ Fragmentation : no
+ Polarization last K ( bz) : 64
+ Polarization last K (ibz) : 8
+ QP states : 1 8
+ X grid is uniform : yes
+ Grids (string) : X S
+ Grids (int-vector) : 1 0 0 1
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ IBZ Q-points : 8
+ BZ Q-points : 64
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ Q [1] [rlu]: 0.000000 0.000000 0.000000
+ Q [2] [rlu]: 0.000000 0.000000 0.250000
+ Q [3] [rlu]: 0.000000 0.000000 -0.500000
+ Q [4] [rlu]: 0.000000 0.250000 0.250000
+ Q [5] [rlu]: 0.000000 0.250000 0.500000
+ Q [6] [rlu]: 0.000000 0.250000 -0.250000
+ Q [7] [rlu]: 0.000000 -0.500000 -0.500000
+ Q [8] [rlu]: 0.250000 -0.500000 -0.250000
+
+ [04] Coloumb potential Random Integration (RIM)
+ ===============================================
+
+
+ [04.01] RIM initialization
+ ==========================
+
+ * Diagonal components only detected *
+
+ 8 x (sBL volume) : 0.293985 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 16003266
+ RL volume : 2.351884 [a.u.]
+ Integrated volume : 2.351403 [a.u.]
+
+
+ [04.02] RIM integrals
+ =====================
+
+ Gamma point sphere radius : 0.120613 [a.u.]
+ Points outside the sphere : 1599433
+ [Int_sBZ(q=0) 1/q^2]*(Vol_sBZ)^(-1/3) =: 7.761674
+ should be <: 7.795600
+ [WR./06_GW_MPA_rim_rimw//ndb.RIM]-----------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ Coulomb cutoff potential : none
+ Coulombian RL components : 1
+ Coulombian diagonal components : yes
+ RIM random points : 2000000
+ RIM RL volume [a.u.] : 2.351403
+ Real RL volume [a.u.] : 2.351884
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Summary of Coulomb integrals for non-metallic bands |Q|[au] RIM/Bare
+
+ Q [1] 0.100000E-4 0.995648 * Q [2] 0.362760 1.064108
+ Q [4] 0.418879 1.063523 * Q [6] 0.592384 1.026087
+ Q [5] 0.694632 1.018770 * Q [3] 0.725520 1.016525
+ Q [7] 0.837758 1.012830 * Q [8] 0.936642 1.009807
+
+ [05] Dipoles
+ ============
+
+
+ [05.01] Setup: observables and procedures
+ =========================================
+
+ [RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
+ Fragmentation : yes
+ - S/N 002104 ---------------------------------------------- v.04.01.05 r.14047 -
+ [WF-Oscillators/G space/Transverse up loader] Normalization (few states) min/max : 0.000000 1.000000
+
+ [WR./06_GW_MPA_rim_rimw//ndb.dipoles]-------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ DIP band range : 1 20
+ DIP band range limits : 2 1
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 181
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [06] Dynamic Dielectric Matrix (MPA)
+ ====================================
+
+ [WR./06_GW_MPA_rim_rimw//ndb.Xmpa]----------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 27
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 181
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./06_GW_MPA_rim_rimw//ndb.dipoles]-------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ DIP band range : 1 20
+ DIP band range limits : 2 1
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 181
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 160 1917 100
+
+ [WARNING] The system is a metal but Drude term not included.
+ [WR./06_GW_MPA_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 401 1918 100
+ [WR./06_GW_MPA_rim_rimw//ndb.Xmpa_fragment_2]-----------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 248 1912 100
+ [X-CG] R(p) Tot o/o(of R): 325 1918 100
+ [X-CG] R(p) Tot o/o(of R): 482 1917 100
+ [X-CG] R(p) Tot o/o(of R): 339 1920 100
+ [X-CG] R(p) Tot o/o(of R): 246 1914 100
+ [X-CG] R(p) Tot o/o(of R): 312 1918 100
+
+ [07] Local Exchange-Correlation + Non-Local Fock
+ ================================================
+
+ [VXC] Plane waves : 229
+ [EXS] Plane waves : 229
+
+ QP @ state[ 1 ] K range: 1 1
+ QP @ state[ 1 ] b range: 1 2
+ QP @ state[ 2 ] K range: 3 3
+ QP @ state[ 2 ] b range: 1 2
+ QP @ state[ 3 ] K range: 5 5
+ QP @ state[ 3 ] b range: 2 2
+ QP @ state[ 4 ] K range: 8 8
+ QP @ state[ 4 ] b range: 1 2
+
+ [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ [xc] LIBXC used to calculate xc functional
+ [WR./06_GW_MPA_rim_rimw//ndb.HF_and_locXC]--------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Fragmentation : no
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Green`s function wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ Total number of QP states : 7
+ Exchange RL vectors : 229
+ Exchange summation bands : 2
+ RIM RL components : 1
+ RIM random points : 2000000
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [xc] E_xc : -0.817966 [Ha]
+ E_xc : -1.635933 [Ry]
+
+ Local XC kind (lXC) : Slater exchange(X)+Perdew & Zunger(C)
+ Non-Local XC kind (nlXC) : Hartree-Fock
+
+ Corrections @ K [1] : [eV]
+ <1|nlXC|1> = -16.11169 0.000000 <1|lXC|1> = -9.657713 0.000000
+ <2|nlXC|2> = -2.806807 0.000000 <2|lXC|2> = -9.783714 0.000000
+
+ Corrections @ K [3] : [eV]
+ <1|nlXC|1> = -12.35416 0.000000 <1|lXC|1> = -9.607224 0.000000
+ <2|nlXC|2> = -12.14541 0.000000 <2|lXC|2> = -9.710521 0.000000
+
+ Corrections @ K [5] : [eV]
+ <2|nlXC|2> = -9.512661 0.000000 <2|lXC|2> = -9.668859 0.000000
+
+ Corrections @ K [8] : [eV]
+ <1|nlXC|1> = -10.65042 0.000000 <1|lXC|1> = -9.738424 0.101370E-6
+ <2|nlXC|2> = -10.64970 0.000000 <2|lXC|2> = -9.738424 0.506852E-7
+
+
+ [07.01] Hartree-Fock occupations report
+ =======================================
+
+ [Hartree-Fock] === General ===
+ [Hartree-Fock] Electronic Temperature : 0.258606E-1 300.100 [eV K]
+ [Hartree-Fock] Bosonic Temperature : 0.258606E-1 300.100 [eV K]
+ [Hartree-Fock] Finite Temperature mode : yes
+ [Hartree-Fock] El. density : 0.19195E+24 [cm-3]
+ [Hartree-Fock] Fermi Level : 7.559246 [eV]
+
+ [Hartree-Fock] === Gaps and Widths ===
+ [Hartree-Fock] Conduction Band Min : 7.559246 [eV]
+ [Hartree-Fock] Valence Band Max : 7.559246 [eV]
+ [Hartree-Fock] Metallic Bands : 1 2
+ [Hartree-Fock] Empty Bands : 3 20
+
+ [Hartree-Fock] === Metallic Characters ===
+ [Hartree-Fock] N of el / N of met el : 3.000000 2.946038
+ [Hartree-Fock] Average metallic occ. : 0.368255
+
+ [WARNING] [Hartree-Fock] Metallic system
+
+
+ [08] Dyson equation: Newton solver
+ ==================================
+
+
+ [08.01] RIM-W interpolation
+ ===========================
+
+ metal
+
+ [WARNING] RIM-W works only for 3D or 2D with slab cutoff
+ q_min[ 1 ]: 0.250000 0.000000 0.000000 [rlu]
+ -0.125000 -0.125000 0.125000 [iku]
+ q_min[ 2 ]: 0.000000 0.250000 0.000000 [rlu]
+ 0.125000 0.125000 0.125000 [iku]
+ q_min[ 3 ]: 0.000000 0.000000 0.250000 [rlu]
+ -0.125000 0.125000 -0.125000 [iku]
+ G-vectors : 1
+ G-vectors loaded: 13
+ Number of interpolated frequencies: 16
+ [RD./06_GW_MPA_rim_rimw//ndb.Xmpa]----------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 27
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 181
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Metallic q --> 0 shape of f
+ 3D Thomas-Fermi const =: 12.90778
+
+
+ [08.02] RIM-W integrals
+ =======================
+
+
+ 8 x (sBL volume) : 0.293985 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 16003266
+ RL volume : 2.351884 [a.u.]
+ Integrated volume : 2.351403 [a.u.]
+
+
+ [08.03] RIM integrals
+ =====================
+
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+
+ Comparison between head Wc = W - v averages: < Wc > [au] RIM-W/RIM
+
+ < -Wc [Q = 1] > 0.129502 0.130060 * < -Wc [Q = 2] > 0.014292 0.014342
+ < -Wc [Q = 3] > 0.002617 0.002493 * < -Wc [Q = 4] > 0.010216 0.009951
+ < -Wc [Q = 5] > 0.003017 0.003062 * < -Wc [Q = 6] > 0.004364 0.004089
+ < -Wc [Q = 7] > 0.001716 0.001589 * < -Wc [Q = 8] > 0.001287 0.001213
+
+
+ Comparison between head Wc = W - v averages: < Wc > [au] RIM-W/RIM
+
+ < -Wc [G = 1,G`=0] > 0.129502 0.130060
+ [WR./06_GW_MPA_rim_rimw//ndb.RIM_W]---------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ Coulomb cutoff potential : none
+ Screening RL components : 1
+ Screening diagonal only :no
+ RIM random points : 2000000
+ RIM RL volume [a.u.]: 2.351403
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ Interpolation of PPA poles at q=0:no
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [08.03.01] G0W0 (W MPA)
+ =======================
+
+ [ GW ] Bands range : 1 20
+ [GW/MPA] G damping [ev]: 0.100000
+
+
+ QP @ state[ 1 ] K range: 1 1
+ QP @ state[ 1 ] b range: 1 2
+ QP @ state[ 2 ] K range: 3 3
+ QP @ state[ 2 ] b range: 1 2
+ QP @ state[ 3 ] K range: 5 5
+ QP @ state[ 3 ] b range: 2 2
+ QP @ state[ 4 ] K range: 8 8
+ QP @ state[ 4 ] b range: 1 2
+
+ [RD./06_GW_MPA_rim_rimw//ndb.Xmpa]----------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 8 64 8 64
+ RL vectors : 181 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 27
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 181
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ [RD./06_GW_MPA_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ MPA interpolation solver:PT
+ [RD./06_GW_MPA_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./06_GW_MPA_rim_rimw//ndb.Xmpa_fragment_2]-----------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.272114E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [08.03.02] QP properties and I/O
+ ================================
+
+ Legend (energies in eV)
+ - B : Band - Eo : bare energy
+ - E : QP energy - Z : Renormalization factor
+ - So : Sc(Eo) - S : Sc(E)
+ - dSp: Sc derivative precision
+
+ - lXC: Local XC (Slater exchange(X)+Perdew & Zunger(C))
+ -nlXC: non-Local XC (Hartree-Fock)
+
+ QP [eV] @ K [1] (iku): 0.000000 0.000000 0.000000
+ B=1 Eo=-10.75 E=-10.76 E-Eo= -0.01 Re(Z)=1.51 Im(Z)= -0.05322 nlXC=-16.11169 lXC= -9.65771 So= 6.38476
+ B=2 Eo= 13.63 E= 13.95 E-Eo= 0.33 Re(Z)=1.08 Im(Z)= 0.076692 nlXC=-2.806807 lXC=-9.783714 So=-6.744565
+
+ QP [eV] @ K [3] (iku): 0.250000 -0.250000 0.250000
+ B=1 Eo= -3.96 E= -4.09 E-Eo= -0.13 Re(Z)=0.77 Im(Z)=-0.750446E-2 nlXC= -12.3542 lXC= -9.60722 So= 2.57465
+ B=2 Eo= -3.74 E= -3.79 E-Eo= -0.06 Re(Z)=0.78 Im(Z)=-0.190833E-2 nlXC= -12.1454 lXC= -9.71052 So= 2.36063
+
+ QP [eV] @ K [5] (iku): 0.375000 -0.125000 0.375000
+ B=2 Eo= -0.03 E= -0.09 E-Eo= -0.06 Re(Z)=0.79 Im(Z)= 0.483184E-2 nlXC= -9.51266 lXC= -9.66886 So=-0.230771
+
+ QP [eV] @ K [8] (iku): -0.250000 -0.500000 0.000000
+ B=1 Eo= -0.14 E= -0.24 E-Eo= -0.11 Re(Z)=0.77 Im(Z)= -0.02102 nlXC=-10.65042 lXC= -9.73842 So= 0.77351
+ B=2 Eo= -0.14 E= -0.24 E-Eo= -0.11 Re(Z)=0.77 Im(Z)= -0.02178 nlXC=-10.64970 lXC= -9.73842 So= 0.77206
+
+ [WR./06_GW_MPA_rim_rimw//ndb.QP]------------------------------------------------
+ Lattice constants : 3.750000 3.750000 3.750000
+ Coulomb cutoff potential : none
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Green`s function energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ PPA diel. fun. energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ QP tot states : 7
+ GW solver : Newton
+ GW approximation : MPA
+ MPA number of poles : 0.000000
+ RIM G`s : 1
+ RIM random pts : 2000000
+ dS/dw steps : 2
+ dS/dw step : 0.100000 ev
+ X G`s : 27 used
+ X G`s : 27 disk
+ X bands : 1 20
+ X poles : 100.0000 o/o
+ X e/h E range : -1.000000 -1.000000 ev
+ X Hxc Kernel : HARTREE
+ X damping range : 0.272114E-3 2.72114 ev
+ X Steps : 16
+ X BZ energy Double Grid : no
+ X Optical Averaged directions : none
+ Sc/G bands : 1 20
+ Sc/G damping : 0.100000 ev
+ Sc/G propagator order : 1
+ Sc bands terminator : no
+ Sx RL components : 229
+
+ QP @ state[ 1 ] K range : 1 1
+ QP @ state[ 1 ] b range : 1 2
+ QP @ state[ 2 ] K range : 3 3
+ QP @ state[ 2 ] b range : 1 2
+ QP @ state[ 3 ] K range : 5 5
+ QP @ state[ 3 ] b range : 2 2
+ QP @ state[ 4 ] K range : 8 8
+ QP @ state[ 4 ] b range : 1 2
+ GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 002104 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [09] Timing Overview
+ ====================
+
+ Clock: global
+ HF(REDUX) : 0.0000s CPU
+ GW(REDUX) : 0.0000s CPU
+ GW(mpa)_poles_io : 0.0000s CPU ( 8 calls, 0.001 msec avg)
+ io_ATMPROJ_pwscf : 0.0000s CPU
+ io_KB_abinit : 0.0000s CPU
+ Xo (REDUX) : 0.0000s CPU ( 8 calls, 0.001 msec avg)
+ io_COL_CUT : 0.0001s CPU ( 2 calls, 0.031 msec avg)
+ io_Double_Grid : 0.0001s CPU ( 2 calls, 0.044 msec avg)
+ IO_and_Messaging_switch : 0.0002s CPU ( 31 calls, 0.006 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_2_1) : 0.0002s CPU (128 calls, 0.002 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_1_1) : 0.0003s CPU (128 calls, 0.002 msec avg)
+ PP_uspp_init : 0.0003s CPU ( 11 calls, 0.028 msec avg)
+ scatter_Gamp : 0.0005s CPU ( 64 calls, 0.008 msec avg)
+ X (REDUX) : 0.0005s CPU ( 8 calls, 0.064 msec avg)
+ DIPOLE_g_space_proj : 0.0033s CPU ( 8 calls, 0.410 msec avg)
+ XC_potential_driver : 0.0049s CPU ( 2 calls, 2.457 msec avg)
+ XCo_local : 0.0051s CPU
+ io_KB_pwscf : 0.0063s CPU ( 10 calls, 0.627 msec avg)
+ io_HF : 0.0078s CPU ( 3 calls, 2.605 msec avg)
+ FFT_setup : 0.0134s CPU ( 10 calls, 1.344 msec avg)
+ io_GROT : 0.0143s CPU ( 2 calls, 7.140 msec avg)
+ io_QINDX : 0.0171s CPU ( 2 calls, 8.555 msec avg)
+ io_QP_and_GF : 0.0187s CPU
+ SERIAL_lin_system : 0.0337s CPU (128 calls, 0.263 msec avg)
+ LINEAR ALGEBRA : 0.0339s CPU (128 calls, 0.265 msec avg)
+ X (procedure) : 0.0414s CPU ( 8 calls, 5.173 msec avg)
+ io_DIPOLES : 0.0509s CPU ( 24 calls, 2.120 msec avg)
+ HF : 0.0538s CPU
+ RIM-W-coeff : 0.0631s CPU
+ GW(mpa)_init : 0.0916s CPU
+ DIPOLE_g_space : 0.1472s CPU
+ WF_load_FFT : 0.2135s CPU ( 11 calls, 19.406 msec avg)
+ io_X : 0.2242s CPU ( 34 calls, 6.593 msec avg)
+ Xo (procedure) : 0.2755s CPU ( 8 calls, 34.434 msec avg)
+ io_WF : 0.2953s CPU ( 55 calls, 5.369 msec avg)
+ io_fragment : 0.3131s CPU ( 65 calls, 4.817 msec avg)
+ GW(mpa)_poles : 0.4138s CPU ( 8 calls, 51.726 msec avg)
+ Dipoles : 1.1831s CPU
+ RIM : 1.8733s CPU
+ GW(mpa)_qp_loop : 6.1903s CPU ( 64 calls, 0.097 sec avg)
+ GW(mpa) : 6.7570s CPU
+ RIM-W : 22.7267s CPU
+
+ [10] Memory Overview
+ ====================
+
+ Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
+ Memory treshold are: 51.20000 [Mb] (basic treshold) 512.0000 [Mb] (SAVEs treshold)
+
+
+ Not deallocated components:
+
+ vslab : 109.3750 [Mb] Host ([08.03] RIM integrals)
+
+ Max memory used : 161.6750 [Mb]
+
+ [11] Game Over & Game summary
+ =============================
+
+ 04/10/2026 at 12:32 yambo @ corvina [start]
+ 04/10/2026 at 12:32 [end]
+
+ Timing [Min/Max/Average]: 33s/33s/33s
+ [Time-Profile]: 33s
+
+ .-ACKNOWLEDGMENT
+ |
+ | The users of YAMBO have little formal obligations with respect to
+ | the YAMBO group (those specified in the GNU General Public
+ | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
+ | common practice in the scientific literature, to acknowledge the
+ | efforts of people that have made the research possible. In this
+ | spirit, please find below the reference we kindly ask you to use
+ | in order to acknowledge YAMBO
+ |
+ | Many-body perturbation theory calculations using the yambo code
+ | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
+ | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
+ | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
+ | J. Phys.: Condens. Matter 31, 325902 (2019).
+ |
+ | Yambo: An ab initio tool for excited state calculations
+ | A. Marini, C. Hogan, M. Grüning, D. Varsano
+ | Computer Physics Communications 180, 1392 (2009).
+ |
+
+ .-Input file yambo.in
+ | HF_and_locXC # [R] Hartree-Fock
+ | gw0 # [R] GW approximation
+ | dyson # [R] Dyson Equation solver
+ | rim_cut # [R] Coulomb potential
+ | rim_w # [R] Screened coulomb potential
+ | em1d # [R][X] Dynamically Screened Interaction
+ | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+ | el_el_corr # [R] Electron-Electron Correlation
+ | ElecTemp= 0.025861 eV # Electronic Temperature
+ | BoseTemp= 0.025861 eV # Bosonic Temperature
+ | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+ | FFTGvecs= 181 RL # [FFT] Plane-waves
+ | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+ | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+ | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+ | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+ | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+ | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+ | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+ | RandGvecW= 1 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+ | rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+ | CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+ | % CUTBox
+ | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+ | %
+ | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+ | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+ | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+ | EXXRLvcs= 229 RL # [XX] Exchange RL components
+ | VXCRLvcs= 229 RL # [XC] XCpotential RL components
+ | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+ | % QpntsRXm
+ | 1 | 8 | # [Xm] Transferred momenta
+ | %
+ | % BndsRnXm
+ | 1 | 20 | # [Xm] Polarization function bands
+ | %
+ | NGsBlkXm= 5 Ry # [Xm] Response block size
+ | % LongDrXm
+ | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+ | %
+ | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+ | EnGridXm= "qP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+ | % EnRngeXm
+ | 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+ | %
+ | % ImRngeXm
+ | 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+ | %
+ | % DmRngeXm
+ | 0.100000E-4 | 0.100000 | Ha # [Xm] Damping range
+ | %
+ | ETStpsXm= 16 # [Xm] Total Energy steps
+ | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+ | #mpERdb # [Xm] Write to disk MPA poles and residues
+ | % GbndRnge
+ | 1 | 20 | # [GW] G[W] bands range
+ | %
+ | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+ | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+ | %QPkrange # [GW] QP generalized Kpoint/Band indices
+ | 1|1|1|2|
+ | 3|3|1|2|
+ | 5|5|2|2|
+ | 8|8|1|2|
+ | %
+ | %QPerange # [GW] QP generalized Kpoint/Energy indices
+ | 1|8| 0.000000|-1.000000|
+ | %
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/INPUTS/06_GW_MPA b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/INPUTS/06_GW_MPA
index c93341e6a..2f3732a6e 100644
--- a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/INPUTS/06_GW_MPA
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/INPUTS/06_GW_MPA
@@ -19,9 +19,6 @@ el_el_corr # [R] Electron-Electron Correlation
HF_and_locXC # [R] Hartree-Fock
em1d # [R][X] Dynamically Screened Interaction
#DegFix # Force the code to impose the energy levels to respect their degeneracy
-X_Threads=0 # [OPENMP/X] Number of threads for response functions
-DIP_Threads=0 # [OPENMP/X] Number of threads for dipoles
-SE_Threads=0 # [OPENMP/GW] Number of threads for self-energy
EXXRLvcs= 56613 RL # [XX] Exchange RL components
VXCRLvcs= 56613 RL # [XC] XCpotential RL components
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/INPUTS/06_GW_MPA_slabz_rim_rimw b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/INPUTS/06_GW_MPA_slabz_rim_rimw
new file mode 100644
index 000000000..a282ebe5a
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/INPUTS/06_GW_MPA_slabz_rim_rimw
@@ -0,0 +1,70 @@
+#
+# __ __ ________ ___ __ __ _______ ______
+# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
+# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
+# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
+# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
+# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
+# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+HF_and_locXC # [R] Hartree-Fock
+gw0 # [R] GW approximation
+mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+el_el_corr # [R] Electron-Electron Correlation
+dyson # [R] Dyson Equation solver
+rim_cut # [R] Coulomb potential
+rim_w # [R] Screened coulomb potential
+em1d # [R][X] Dynamically Screened Interaction
+#DegFix # Force the code to impose the energy levels to respect their degeneracy
+RandQpts=2000000 # [RIM] Number of random q-points in the BZ
+RandGvec= 3 RL # [RIM] Coulomb interaction RS components
+RandGvecW= 3 RL
+CUTGeo= "slab z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+rimw_type= "semiconductor" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+% CUTBox
+ 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+%
+CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
+EXXRLvcs= 56613 RL # [XX] Exchange RL components
+VXCRLvcs= 56613 RL # [XC] XCpotential RL components
+Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+% QpntsRXm
+ 1 | 3 | # [Xm] Transferred momenta
+%
+% BndsRnXm
+ 1 | 40 | # [Xm] Polarization function bands
+%
+NGsBlkXm= 300 RL # [Xm] Response block size
+% LongDrXm
+ 1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
+%
+EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+% EnRngeXm
+ 0.00000 | 30.00000 | eV # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+%
+% ImRngeXm
+ 27.21138 | 27.21138 | eV # [Xm] Imaginary range
+%
+% DmRngeXm
+ 0.100000E-3 | 2.72114 | eV # [Xm] Damping range
+%
+ETStpsXm= 16 # [Xm] Total Energy steps
+IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+#mpERdb # [Xm] Write to disk MPA poles and residues
+% GbndRnge
+ 1 | 40 | # [GW] G[W] bands range
+%
+GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+%QPkrange # [GW] QP generalized Kpoint/Band indices
+1|2|13|14|
+%
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/l-06_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/l-06_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..68669d91f
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/l-06_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
@@ -0,0 +1,90 @@
+
+
+ __ __ _______ __ __ _______ _______
+| | | || _ || |_| || _ || |
+| |_| || |_| || || |_| || _ |
+| || || || || | | |
+|_ _|| || || _ | | |_| |
+ | | | _ || ||_|| || |_| || |
+ |___| |__| |__||_| |_||_______||_______|
+
+
+ <---> [01] MPI/OPENMP structure, Files & I/O Directories
+ <---> [02] CORE Variables Setup
+ <---> [02.01] Unit cells
+ <---> [02.02] Symmetries
+ <---> [02.03] Reciprocal space
+ <---> [02.04] K-grid lattice
+ <---> Grid dimensions : 3 3
+ <---> [02.05] Energies & Occupations
+ <---> [03] Transferred momenta grid and indexing
+ <---> [04] Coloumb potential Random Integration (RIM)
+ <---> [04.01] RIM initialization
+ <---> Random points | | [000%] --(E) --(X)
+ <---> Random points |########################################| [100%] --(E) --(X)
+ <---> [04.02] RIM integrals
+ <---> Momenta loop | | [000%] --(E) --(X)
+ <02s> Momenta loop |########################################| [100%] --(E) --(X)
+ <02s> [05] Coloumb potential CutOffslab
+ <02s> [06] Dipoles
+ <02s> [06.01] Setup: observables and procedures
+ <03s> [DIP] Database not correct or missing. To be computed
+ <03s> [x,Vnl] computed using 26 projectors
+ <03s> R V P [g-space] | | [000%] --(E) --(X)
+ <03s> R V P [g-space] |########################################| [100%] --(E) --(X)
+ <03s> [07] Dynamic Dielectric Matrix (MPA)
+ <03s> [LA] SERIAL linear algebra
+ <03s> [FFT-X] Mesh size: 15 15 80
+ <03s> [X-CG] R(p) Tot o/o(of R): 907 3159 100
+ <03s> Xo@q[1] | | [000%] --(E) --(X)
+ <05s> Xo@q[1] |########################################| [100%] --(E) --(X)
+ <05s> X@q[1] | | [000%] --(E) --(X)
+ <05s> X@q[1] |########################################| [100%] --(E) --(X)
+ <05s> [X-CG] R(p) Tot o/o(of R): 1578 3159 100
+ <05s> Xo@q[2] | | [000%] --(E) --(X)
+ <09s> Xo@q[2] |########################################| [100%] 03s(E) 03s(X)
+ <09s> X@q[2] | | [000%] --(E) --(X)
+ <09s> X@q[2] |########################################| [100%] --(E) --(X)
+ <09s> [X-CG] R(p) Tot o/o(of R): 1235 3159 100
+ <09s> Xo@q[3] | | [000%] --(E) --(X)
+ <12s> Xo@q[3] |########################################| [100%] 03s(E) 03s(X)
+ <12s> X@q[3] | | [000%] --(E) --(X)
+ <12s> X@q[3] |########################################| [100%] --(E) --(X)
+ <12s> [08] Local Exchange-Correlation + Non-Local Fock
+ <13s> [MEMORY] Alloc WF%c( 53.08800 [Mb]) TOTAL: 104.0370 [Mb] (traced) 118.4640 [Mb] (memstat)
+ <13s> [FFT-HF/Rho] Mesh size: 32 32 158
+ <13s> EXS | | [000%] --(E) --(X)
+ <17s> EXS |########################################| [100%] 03s(E) 03s(X)
+ <17s> [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ <17s> [xc] LIBXC used to calculate xc functional
+ <17s> [MEMORY] Free WF%c( 53.08800 [Mb]) TOTAL: 53.48300 [Mb] (traced) 118.4640 [Mb] (memstat)
+ <17s> [09] Dyson equation: Newton solver
+ <17s> [09.01] RIM-W interpolation
+ <17s> [WARNING] RIM-W works only for 3D or 2D with slab cutoff
+ <17s> [09.02] RIM-W integrals
+ <17s> Random points | | [000%] --(E) --(X)
+ <19s> Random points |########################################| [100%] --(E) --(X)
+ <19s> [09.03] RIM integrals
+ <19s> Momenta loop | | [000%] --(E) --(X)
+ <01m-18s> Momenta loop |############# | [033%] 59s(E) 02m-58s(X)
+ <01m-33s> Momenta loop |########################## | [066%] 01m-14s(E) 01m-51s(X)
+ <01m-48s> Momenta loop |########################################| [100%] 01m-29s(E) 01m-29s(X)
+ <01m-48s> [09.03.01] G0W0 (W MPA)
+ <01m-48s> [FFT-GW] Mesh size: 15 15 80
+ <01m-48s> G0W0 (W MPA) | | [000%] --(E) --(X)
+ <01m-55s> G0W0 (W MPA) |# | [002%] 06s(E) 04m-06s(X)
+ <02m-00s> G0W0 (W MPA) |###### | [016%] 11s(E) 01m-06s(X)
+ <02m-05s> G0W0 (W MPA) |############ | [031%] 16s(E) 52s(X)
+ <02m-11s> G0W0 (W MPA) |############# | [033%] 22s(E) 01m-07s(X)
+ <02m-16s> G0W0 (W MPA) |################### | [047%] 27s(E) 57s(X)
+ <02m-21s> G0W0 (W MPA) |######################## | [062%] 32s(E) 52s(X)
+ <03m-26s> G0W0 (W MPA) |########################## | [066%] 01m-38s(E) 02m-26s(X)
+ <03m-32s> G0W0 (W MPA) |################################ | [081%] 01m-43s(E) 02m-06s(X)
+ <03m-37s> G0W0 (W MPA) |###################################### | [095%] 01m-48s(E) 01m-52s(X)
+ <03m-38s> G0W0 (W MPA) |########################################| [100%] 01m-49s(E) 01m-49s(X)
+ <03m-50s> [09.03.02] QP properties and I/O
+ <03m-50s> [MEMORY] 93.75000 [Mb] Host :vslab ([09.03] RIM integrals)
+ <03m-50s> [10] Timing Overview
+ <03m-50s> [11] Memory Overview
+ <03m-50s> [12] Game Over & Game summary
+ <03m-50s> [TIMING] [Time-Profile]: 03m-50s
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.HF_and_locXC b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.HF_and_locXC
new file mode 100644
index 000000000..c4df6fd3c
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.HF_and_locXC
@@ -0,0 +1,16 @@
+ -0.5713899
+ 0
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+ 0
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.QP b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.QP
new file mode 100644
index 000000000..935a90fd5
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.QP
@@ -0,0 +1,8 @@
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+ -0.01343776
+ 0.7095379
+ -0.01486873
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.RIM b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.RIM
new file mode 100644
index 000000000..4014965fa
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.RIM
@@ -0,0 +1,27 @@
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diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.cutoff b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.cutoff
new file mode 100644
index 000000000..5605148bb
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.ndb.cutoff
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diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.qp b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.qp
new file mode 100644
index 000000000..e3bcf9bb9
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/o-06_GW_MPA_slabz_rim_rimw.qp
@@ -0,0 +1,127 @@
+#
+# ooooo oooo .. ooo ooo ooooooooo. .oooo.
+# `88. .8" .88. `88. .88 `88" `Y8b dP" `Yb
+# `88. .8" .8"88. 888b d"88 88 888 88 88
+# `88.8" .8" `88. 8 Y88. .P 88 88oooo888" 88 88
+# `88" .88ooo888. 8 `888" 88 88 `88b 88 88
+# 88 .8" `88. 8 Y 88 88 .88P `8b d8"
+# o88o88o 888o8 88 o88bood8P" `Ybod8P"
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+#
+# GW solver : Newton
+# GW approximation : MPA
+# MPA number of poles : 0.00000000
+# RIM G`s : 3
+# RIM random pts : 2000000
+# dS/dw steps : 2
+# dS/dw step : 0.100000001 [ev]
+# X G`s : 307 [used]
+# X G`s : 307 [disk]
+# X bands : 1 40
+# X poles : 100.000000 [o/o]
+# X e/h E range : -1.00000000 -1.00000000 [ev]
+# X Hxc Kernel : HARTREE
+# X damping range : 0.999999975E-4 2.72113991 [ev]
+# X Steps : 16
+# X BZ energy Double Grid : no
+# X Optical Averaged directions : none
+# Sc/G bands : 1 40
+# Sc/G damping : 0.100000001 [ev]
+# Sc/G propagator order : 1
+# Sc bands terminator : no
+# Sx RL components : 56613
+#
+# QP @ state[ 1 ] K range : 1 2
+# QP @ state[ 1 ] b range : 13 14
+# GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+#
+# Vxc =Slater exchange(X)+Perdew & Zunger(C)
+# Vnlxc=Hartree-Fock
+#
+# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
+#
+ 1 13 -0.226543 0.794050 1.766405
+ 1 14 2.900700 1.550524 -2.516955
+ 2 13 -1.124831 0.860828 2.371290
+ 2 14 2.375299 1.596413 -2.580725
+#
+# 04/10/2026 at 12:46 yambo @ corvina [start]
+# 04/10/2026 at 12:50 [end]
+#
+# Timing [Min/Max/Average]: 03m-50s/03m-50s/03m-50s
+#
+# .-Input file yambo.in
+# | HF_and_locXC # [R] Hartree-Fock
+# | gw0 # [R] GW approximation
+# | dyson # [R] Dyson Equation solver
+# | rim_cut # [R] Coulomb potential
+# | rim_w # [R] Screened coulomb potential
+# | em1d # [R][X] Dynamically Screened Interaction
+# | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+# | el_el_corr # [R] Electron-Electron Correlation
+# | BoseTemp= 0.000000 eV # Bosonic Temperature
+# | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+# | FFTGvecs= 8845 RL # [FFT] Plane-waves
+# | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+# | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+# | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+# | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+# | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+# | RandGvec= 3 RL # [RIM] Coulomb interaction RS components
+# | RandGvecW= 3 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+# | rimw_type= "semiconductor" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+# | CUTGeo= "slab z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+# | % CUTBox
+# | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+# | %
+# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+# | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+# | EXXRLvcs= 56613 RL # [XX] Exchange RL components
+# | VXCRLvcs= 56613 RL # [XC] XCpotential RL components
+# | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+# | % QpntsRXm
+# | 1 | 3 | # [Xm] Transferred momenta
+# | %
+# | % BndsRnXm
+# | 1 | 40 | # [Xm] Polarization function bands
+# | %
+# | NGsBlkXm= 307 RL # [Xm] Response block size
+# | % LongDrXm
+# | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+# | %
+# | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+# | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+# | % EnRngeXm
+# | 0.00000 | 30.00000 | eV # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+# | %
+# | % ImRngeXm
+# | 27.21138 | 27.21138 | eV # [Xm] Imaginary range
+# | %
+# | % DmRngeXm
+# | 0.100000E-3 | 2.72114 | eV # [Xm] Damping range
+# | %
+# | ETStpsXm= 16 # [Xm] Total Energy steps
+# | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+# | #mpERdb # [Xm] Write to disk MPA poles and residues
+# | % GbndRnge
+# | 1 | 40 | # [GW] G[W] bands range
+# | %
+# | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+# | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+# | %QPkrange # [GW] QP generalized Kpoint/Band indices
+# | 1|2|13|14|
+# | %
+# | %QPerange # [GW] QP generalized Kpoint/Energy indices
+# | 1|3| 0.000000|-1.000000|
+# | %
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/r-06_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/r-06_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..5bf1d720b
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1/REFERENCE_gpl/r-06_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
@@ -0,0 +1,773 @@
+
+ ooooo oooo .. ooo ooo ooooooooo. .oooo.
+ `88. .8" .88. `88. .88 `88" `Y8b dP" `Yb
+ `88. .8" .8"88. 888b d"88 88 888 88 88
+ `88.8" .8" `88. 8 Y88. .P 88 88oooo888" 88 88
+ `88" .88ooo888. 8 `888" 88 88 `88b 88 88
+ 88 .8" `88. 8 Y 88 88 .88P `8b d8"
+ o88o88o 888o8 88 o88bood8P" `Ybod8P"
+
+
+ Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+ Branch is 5.4
+ MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+ http://www.yambo-code.eu
+
+ 04/10/2026 at 12:46 yambo @ corvina
+ ==================================================
+
+ Cores : 1
+ Threads per core : 1
+ Threads total : 1
+ Nodes Computing : 1
+ Nodes IO : 1
+
+ Fragmented WFs : yes
+ CORE databases : .
+ Additional I/O : .
+ Communications : .
+ Input file : yambo.in
+ Report file : ./r-06_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
+ Verbose log/report : no
+ Log files : ./LOG
+
+ Job string : 06_GW_MPA_slabz_rim_rimw
+ Alt#1 string : R2
+
+ Precision : SINGLE
+
+ [RD./SAVE//ns.db1]--------------------------------------------------------------
+ Bands : 40
+ K-points : 3
+ G-vectors : 56613 [RL space]
+ Components : 7087 [wavefunctions]
+ Symmetries : 24 [spatial+T-reV]
+ Spinor components : 1
+ Spin polarizations : 1
+ Temperature : 0.000000 [eV]
+ Electrons : 26.00000
+ WF G-vectors : 8831
+ Max atoms/species : 2
+ No. of atom species : 2
+ Magnetic symmetries : no
+ - S/N 000547 ---------------------------------------------- v.04.01.05 r.14051 -
+
+ [02] CORE Variables Setup
+ =========================
+
+
+ [02.01] Unit cells
+ ==================
+
+ Cell kind : HCP
+ Atoms in the cell : Mo S
+ number of Mo atoms : 1
+ number of S atoms : 2
+
+ List of atomic coordinates : [cc]
+ Mo1 : -0.293860E-8 3.39321 0.00000
+ S1 : 2.938604 1.696604 2.933500
+ S2 : 2.938604 1.696604 -2.933500
+
+ Alat factors : 5.87721 5.08981 30.00000 [a.u.]
+ Direct lattice volume : 897.4163 [a.u.]
+ Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
+ A[ 1 ]: 1.000000 0.000000 0.000000 [iru]
+ A[ 2 ]: -0.500000 1.000000 0.000000 [iru]
+ A[ 3 ]: 0.000000 0.000000 1.000000 [iru]
+
+ Recip. lattice volume : 0.276405 [a.u.]
+ Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
+ B[ 1 ]: 1.000000 0.500000 0.000000 [iku]
+ B[ 2 ]: 0.000000 1.000000 0.000000 [iku]
+ B[ 3 ]: 0.000000 0.000000 1.000000 [iku]
+
+
+ [02.02] Symmetries
+ ==================
+
+ Inversion symmetry : yes
+ Spatial inversion : no
+ Inversion index : 13
+ K-space Time-reversal : yes
+ Magnetic symmetries : no
+ Time-reversal derived K-space symmetries: 13 24
+ Group table correct : yes
+ Symmetries units : [cc]
+
+ [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 2]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 3]: -0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 4]: -0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 5]: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 6]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 7]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 8]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 9]: -0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 10]: -0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 11]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 12]: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S*13]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*14]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*15]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*16]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*17]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*18]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*19]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*20]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*21]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*22]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*23]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*24]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+
+ [02.03] Reciprocal space
+ ========================
+
+ nG shells : 2835
+ nG charge : 56613
+ nG WFs : 8831
+ nC WFs : 7087
+ G-vecs. in first 80 shells: [ Number ]
+ 1 3 5 7 9 11 17 29 31
+ 43 55 57 69 81 83 95 97 109
+ 121 123 129 141 153 165 177 189 191
+ 203 215 221 233 245 257 259 271 283
+ 295 307 319 331 333 345 357 369 381
+ 383 395 407 419 431 433 445 457 469
+ 481 505 529 541 565 567 591 603 615
+ 639 651 675 687 689 701 725 737 761
+ 773 779 791 803 815 827 829 853
+ ...
+ Shell energy in first 80 shells: [ mHa ]
+ 0.0000 21.9325 87.7299 197.3921 350.9194 548.3115 761.9500 783.8826 789.5685
+ 849.680 959.342 1074.69 1112.87 1310.26 1403.68 1551.52 1776.53 1836.64
+ 2165.63 2193.25 2285.85 2307.78 2373.58 2483.24 2538.48 2636.77 2653.83
+ 2834.16 2955.20 3047.80 3069.73 3075.42 3135.53 3158.27 3245.19 3360.54
+ 3398.72 3415.78 3596.11 3689.53 3706.59 3837.37 3920.22 4062.38 4122.49
+ 4298.76 4451.48 4468.54 4479.10 4824.33 4934.80 4939.68 5060.71 5241.05
+ 5333.65 5355.58 5421.38 5444.12 5531.04 5614.71 5684.57 5696.75 5701.63
+ 5881.96 5992.44 6123.22 6206.07 6338.48 6376.66 6408.34 6584.61 6737.33
+ 6754.39 6857.55 6879.48 6945.28 7054.94 7100.43 7106.12 7110.18
+ ...
+
+ [02.04] K-grid lattice
+ ======================
+
+ Compatible Grid is : 2D
+ Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
+ K_min[ 1 ] : -0.333333 0.000000 0.000000 [rlu]
+ K_min[ 2 ] : 0.000000 0.333333 0.000000 [rlu]
+ Grid dimensions : 3 3
+ K lattice UC volume : 0.030712 [a.u.]
+
+ [02.05] Energies & Occupations
+ ==============================
+
+ [X] === General ===
+ [X] Electronic Temperature : 0.000000 0.000000 [eV K]
+ [X] Bosonic Temperature : 0.000000 0.000000 [eV K]
+ [X] Finite Temperature mode : no
+ [X] El. density : 0.19551E+24 [cm-3]
+ [X] Fermi Level : 0.463993 [eV]
+
+ [X] === Gaps and Widths ===
+ [X] Conduction Band Min : 1.876019 [eV]
+ [X] Valence Band Max : 0.000000 [eV]
+ [X] Filled Bands : 13
+ [X] Empty Bands : 14 40
+ [X] Direct Gap : 1.876019 [eV]
+ [X] Direct Gap localized at k : 3
+ [X] Indirect Gap : 1.876019 [eV]
+ [X] Indirect Gap between kpts : 3 3
+ [X] Last valence band width : 1.124831 [eV]
+ [X] 1st conduction band width : 1.024681 [eV]
+
+
+
+ [03] Transferred momenta grid and indexing
+ ==========================================
+
+ [RD./SAVE//ndb.kindx]-----------------------------------------------------------
+ Fragmentation : no
+ Polarization last K ( bz) : 9
+ Polarization last K (ibz) : 3
+ QP states : 1 3
+ X grid is uniform : yes
+ Grids (string) : X B S
+ Grids (int-vector) : 1 1 0 1
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ IBZ Q-points : 3
+ BZ Q-points : 9
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ Q [1] [rlu]: 0.000000 0.000000 0.000000
+ Q [2] [rlu]: 0.000000 0.333333 0.000000
+ Q [3] [rlu]: 0.333333 0.333333 0.000000
+
+ [04] Coloumb potential Random Integration (RIM)
+ ===============================================
+
+
+ Performing RIM of v_slab
+
+ [04.01] RIM initialization
+ ==========================
+
+ * Diagonal components only detected *
+
+ 8 x (sBL volume) : 0.245693 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 15997184
+ RL volume : 0.276405 [a.u.]
+ Integrated volume : 0.276453 [a.u.]
+
+
+ [04.02] RIM integrals
+ =====================
+
+ Gamma point sphere radius : 0.096619 [a.u.]
+ Points outside the sphere : 1599579
+ [Int_sBZ(q=0) 1/q^2]*(Vol_sBZ)^(-1/3) =: 7.400028
+ should be <: 7.795600
+ [WR./06_GW_MPA_slabz_rim_rimw//ndb.RIM]-----------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ Coulomb cutoff potential : none
+ Coulombian RL components : 3
+ Coulombian diagonal components : yes
+ RIM random points : 2000000
+ RIM RL volume [a.u.] : 0.276453
+ Real RL volume [a.u.] : 0.276405
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Summary of Coulomb integrals for non-metallic bands |Q|[au] RIM/Bare
+
+ Q [1] 0.100000E-4 0.949257 * Q [2] 0.411488 1.155875
+ Q [3] 0.712718 1.048939
+ Non-periodic chartesian directions : none
+ Optical renormalization : 30.00000 [au]
+ Polarizability dimension : length
+
+
+ Timing [Min/Max/Average]: 02s/02s/02s
+
+ [05] Coloumb potential CutOffslab
+ =================================
+
+ Cut directionsZ
+ Slab Cutoff:Z
+ Symmetry test passed : yes
+
+ [WR./06_GW_MPA_slabz_rim_rimw//ndb.cutoff]--------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ CutOff Geometry : slab z
+ Coulomb cutoff potential : slab z
+ Box sides length [au] : 0.000000 0.000000 0.000000
+ Sphere/Cylinder radius [au] : 0.000000
+ Cylinder length [au] : 0.000000
+ RL components : 8845
+ RL components used in the sum : 56613
+ RIM corrections included : no
+ RIM RL components : 0
+ RIM random points : 0
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [06] Dipoles
+ ============
+
+
+ [06.01] Setup: observables and procedures
+ =========================================
+
+ [RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
+ Fragmentation : yes
+ - S/N 000547 ---------------------------------------------- v.04.01.05 r.14051 -
+ [WF-Oscillators/G space/Transverse up loader] Normalization (few states) min/max : 0.16385E-11 1.0000
+
+ [WR./06_GW_MPA_slabz_rim_rimw//ndb.dipoles]-------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 0.000000 [K]
+ Bosonic Temperature : 0.000000 [K]
+ DIP band range : 1 40
+ DIP band range limits : 13 14
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [07] Dynamic Dielectric Matrix (MPA)
+ ====================================
+
+ [WR./06_GW_MPA_slabz_rim_rimw//ndb.Xmpa]----------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : slab z
+ Fragmentation : yes
+ Electronic Temperature : 0.000000 [K]
+ Bosonic Temperature : 0.000000 [K]
+ Global Gauge : length
+ X matrix size : 307
+ X band range : 1 40
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : t
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./06_GW_MPA_slabz_rim_rimw//ndb.dipoles]-------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 0.000000 [K]
+ Bosonic Temperature : 0.000000 [K]
+ DIP band range : 1 40
+ DIP band range limits : 13 14
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 907 3159 100
+ [WR./06_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------
+ Current Q-pt index : 1
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 1578 3159 100
+ [WR./06_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_2]-----------------------------
+ Current Q-pt index : 2
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 1235 3159 100
+
+ Timing [Min/Max/Average]: 09s/09s/09s
+
+ [08] Local Exchange-Correlation + Non-Local Fock
+ ================================================
+
+ [VXC] Plane waves : 56613
+ [EXS] Plane waves : 56613
+
+ QP @ state[ 1 ] K range: 1 2
+ QP @ state[ 1 ] b range: 13 14
+
+ [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ [xc] LIBXC used to calculate xc functional
+ [WR./06_GW_MPA_slabz_rim_rimw//ndb.HF_and_locXC]--------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : slab z
+ Fragmentation : no
+ Electronic Temperature : 0.000000 [K]
+ Bosonic Temperature : 0.000000 [K]
+ Green`s function wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ Total number of QP states : 4
+ Exchange RL vectors : 56613
+ Exchange summation bands : 13
+ RIM RL components : 3
+ RIM random points : 2000000
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [xc] E_xc : -12.26961 [Ha]
+ E_xc : -24.53922 [Ry]
+
+ Local XC kind (lXC) : Slater exchange(X)+Perdew & Zunger(C)
+ Non-Local XC kind (nlXC) : Hartree-Fock
+
+ Corrections @ K [1] : [eV]
+ <13|nlXC|13> = -15.54831 0.000000 <13|lXC|13> = -14.88501 0.000000
+ <14|nlXC|14> = -10.68089 0.000000 <14|lXC|14> = -15.36090 0.000000
+
+ Corrections @ K [2] : [eV]
+ <13|nlXC|13> = -16.15738 0.000000 <13|lXC|13> = -14.99522 0.101370E-6
+ <14|nlXC|14> = -10.79618 0.000000 <14|lXC|14> = -15.62770 0.000000
+
+
+ Timing [Min/Max/Average]: 04s/04s/04s
+
+ [09] Dyson equation: Newton solver
+ ==================================
+
+
+ [09.01] RIM-W interpolation
+ ===========================
+
+ semiconductor
+
+ [WARNING] RIM-W works only for 3D or 2D with slab cutoff
+ q_min[ 1 ]: 0.333333 0.000000 0.000000 [rlu]
+ 0.333333 0.166667 0.000000 [iku]
+ q_min[ 2 ]: 0.000000 0.333333 0.000000 [rlu]
+ 0.000000 0.333333 0.000000 [iku]
+ q_min[ 3 ]: 0.000000 0.000000 1.000000 [rlu]
+ 0.000000 0.000000 1.000000 [iku]
+ G-vectors : 3
+ G-vectors loaded: 27
+ Number of interpolated frequencies: 16
+ [RD./06_GW_MPA_slabz_rim_rimw//ndb.Xmpa]----------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : slab z
+ Fragmentation : yes
+ Electronic Temperature : 0.000000 [K]
+ Bosonic Temperature : 0.000000 [K]
+ Global Gauge : length
+ X matrix size : 307
+ X band range : 1 40
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : t
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ Semiconducting q --> 0 shape of f
+
+ [09.02] RIM-W integrals
+ =======================
+
+
+ 8 x (sBL volume) : 0.245693 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 15997184
+ RL volume : 0.276405 [a.u.]
+ Integrated volume : 0.276453 [a.u.]
+
+
+ [09.03] RIM integrals
+ =====================
+
+ start rimw integration
+ semiconductor
+ start rimw integration
+ semiconductor
+ start rimw integration
+ semiconductor
+
+ Comparison between head Wc = W - v averages: < Wc > [au] RIM-W/RIM
+
+ < -Wc [Q = 1] > 0.747511E-1 0.108206E-3 * < -Wc [Q = 2] > 0.004430 0.004039
+ < -Wc [Q = 3] > 0.869547E-3 0.836261E-3
+
+
+ Comparison between head Wc = W - v averages: < Wc > [au] RIM-W/RIM
+
+ < -Wc [G = 1,G`=0] > 0.747511E-1 0.108206E-3 * < -Wc [G = 2,G`=0] > 0.008993 0.000000
+ < -Wc [G = 3,G`=0] > 0.008993 0.000000
+ [WR./06_GW_MPA_slabz_rim_rimw//ndb.RIM_W]---------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ Coulomb cutoff potential : slab z
+ Screening RL components : 3
+ Screening diagonal only :no
+ RIM random points : 2000000
+ RIM RL volume [a.u.]: 0.276453
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ Interpolation of PPA poles at q=0:no
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [09.03.01] G0W0 (W MPA)
+ =======================
+
+ [ GW ] Bands range : 1 40
+ [GW/MPA] G damping [ev]: 0.100000
+
+
+ QP @ state[ 1 ] K range: 1 2
+ QP @ state[ 1 ] b range: 13 14
+
+ [RD./06_GW_MPA_slabz_rim_rimw//ndb.Xmpa]----------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : slab z
+ Fragmentation : yes
+ Electronic Temperature : 0.000000 [K]
+ Bosonic Temperature : 0.000000 [K]
+ Global Gauge : length
+ X matrix size : 307
+ X band range : 1 40
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : t
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ [RD./06_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------
+ Current Q-pt index : 1
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ MPA interpolation solver:PT
+ [RD./06_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------
+ Current Q-pt index : 1
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./06_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_2]-----------------------------
+ Current Q-pt index : 2
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [09.03.02] QP properties and I/O
+ ================================
+
+ Legend (energies in eV)
+ - B : Band - Eo : bare energy
+ - E : QP energy - Z : Renormalization factor
+ - So : Sc(Eo) - S : Sc(E)
+ - dSp: Sc derivative precision
+
+ - lXC: Local XC (Slater exchange(X)+Perdew & Zunger(C))
+ -nlXC: non-Local XC (Hartree-Fock)
+
+ QP [eV] @ K [1] (iku): 0.000000 0.000000 0.000000
+ B=13 Eo= -0.23 E= 0.57 E-Eo= 0.79 Re(Z)=0.72 Im(Z)=-0.121567E-1 nlXC= -15.5483 lXC= -14.8850 So= 1.76640
+ B=14 Eo= 2.90 E= 4.45 E-Eo= 1.55 Re(Z)=0.72 Im(Z)=-0.122764E-1 nlXC= -10.6809 lXC= -15.3609 So= -2.51696
+
+ QP [eV] @ K [2] (iku): 0.000000 0.333333 0.000000
+ B=13 Eo= -1.12 E= -0.26 E-Eo= 0.86 Re(Z)=0.71 Im(Z)=-0.134378E-1 nlXC= -16.1574 lXC= -14.9952 So= 2.37129
+ B=14 Eo= 2.38 E= 3.97 E-Eo= 1.60 Re(Z)=0.71 Im(Z)=-0.148687E-1 nlXC= -10.7962 lXC= -15.6277 So= -2.58073
+
+ [WR./06_GW_MPA_slabz_rim_rimw//ndb.QP]------------------------------------------
+ Lattice constants : 5.87721 5.08981 30.00000
+ Coulomb cutoff potential : slab z
+ Electronic Temperature : 0.000000 [K]
+ Bosonic Temperature : 0.000000 [K]
+ Green`s function energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ PPA diel. fun. energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ QP tot states : 4
+ GW solver : Newton
+ GW approximation : MPA
+ MPA number of poles : 0.000000
+ RIM G`s : 3
+ RIM random pts : 2000000
+ dS/dw steps : 2
+ dS/dw step : 0.100000 ev
+ X G`s : 307 used
+ X G`s : 307 disk
+ X bands : 1 40
+ X poles : 100.0000 o/o
+ X e/h E range : -1.000000 -1.000000 ev
+ X Hxc Kernel : HARTREE
+ X damping range : 0.100000E-3 2.72114 ev
+ X Steps : 16
+ X BZ energy Double Grid : no
+ X Optical Averaged directions : none
+ Sc/G bands : 1 40
+ Sc/G damping : 0.100000 ev
+ Sc/G propagator order : 1
+ Sc bands terminator : no
+ Sx RL components : 56613
+
+ QP @ state[ 1 ] K range : 1 2
+ QP @ state[ 1 ] b range : 13 14
+ GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Timing [Min/Max/Average]: 03m-32s/03m-32s/03m-32s
+
+ [10] Timing Overview
+ ====================
+
+ Clock: global
+ HF(REDUX) : 0.0000s CPU
+ GW(mpa)_poles_io : 0.0000s CPU ( 3 calls, 0.001 msec avg)
+ Xo (REDUX) : 0.0000s CPU ( 3 calls, 0.001 msec avg)
+ GW(REDUX) : 0.0000s CPU
+ io_ATMPROJ_pwscf : 0.0000s CPU
+ io_KB_abinit : 0.0000s CPU
+ io_Double_Grid : 0.0001s CPU ( 2 calls, 0.042 msec avg)
+ IO_and_Messaging_switch : 0.0001s CPU (21 calls, 0.005 msec avg)
+ PP_uspp_init : 0.0002s CPU ( 6 calls, 0.028 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_1_1) : 0.0041s CPU (48 calls, 0.086 msec avg)
+ io_COL_CUT : 0.0045s CPU ( 4 calls, 1.122 msec avg)
+ io_KB_pwscf : 0.0055s CPU ( 5 calls, 1.104 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_2_1) : 0.0056s CPU (48 calls, 0.117 msec avg)
+ X (REDUX) : 0.0057s CPU ( 3 calls, 1.909 msec avg)
+ Coulomb Cutoff : 0.0058s CPU
+ io_HF : 0.0081s CPU ( 3 calls, 2.707 msec avg)
+ scatter_Gamp : 0.0134s CPU (15 calls, 0.892 msec avg)
+ io_QINDX : 0.0150s CPU ( 2 calls, 7.510 msec avg)
+ io_QP_and_GF : 0.0161s CPU
+ io_DIPOLES : 0.0295s CPU (14 calls, 2.104 msec avg)
+ io_GROT : 0.0341s CPU ( 2 calls, 17.038 msec avg)
+ RIM-W-coeff : 0.0529s CPU
+ GW(mpa)_init : 0.1546s CPU
+ DIPOLE_g_space_proj : 0.1878s CPU ( 3 calls, 62.605 msec avg)
+ io_X : 0.1926s CPU (19 calls, 10.136 msec avg)
+ io_WF : 0.2048s CPU (25 calls, 8.192 msec avg)
+ io_fragment : 0.2091s CPU (25 calls, 8.366 msec avg)
+ FFT_setup : 0.2299s CPU ( 5 calls, 45.988 msec avg)
+ XC_potential_driver : 0.3747s CPU ( 2 calls, 187.329 msec avg)
+ XCo_local : 0.3764s CPU
+ SERIAL_lin_system : 0.4519s CPU (48 calls, 9.415 msec avg)
+ LINEAR ALGEBRA : 0.4520s CPU (48 calls, 9.418 msec avg)
+ DIPOLE_g_space : 0.5194s CPU
+ WF_load_FFT : 0.5682s CPU ( 6 calls, 94.696 msec avg)
+ X (procedure) : 0.5780s CPU ( 3 calls, 192.663 msec avg)
+ Dipoles : 1.5365s CPU
+ RIM : 2.0985s CPU
+ HF : 3.7048s CPU
+ Xo (procedure) : 8.4045s CPU ( 3 calls, 2.801 sec avg)
+ GW(mpa)_poles : 16.1057s CPU ( 3 calls, 5.369 sec avg)
+ RIM-W : 91.0467s CPU
+ GW(mpa)_qp_loop : 105.0946s CPU ( 9 calls, 11.677 sec avg)
+ GW(mpa) : 121.4779s CPU
+
+ [11] Memory Overview
+ ====================
+
+ Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
+ Memory treshold are: 51.20000 [Mb] (basic treshold) 512.0000 [Mb] (SAVEs treshold)
+
+
+ Not deallocated components:
+
+ vslab : 93.75000 [Mb] Host ([09.03] RIM integrals)
+
+ Max memory used : 186.0860 [Mb]
+
+ [12] Game Over & Game summary
+ =============================
+
+ 04/10/2026 at 12:46 yambo @ corvina [start]
+ 04/10/2026 at 12:50 [end]
+
+ Timing [Min/Max/Average]: 03m-50s/03m-50s/03m-50s
+ [Time-Profile]: 03m-50s
+
+ .-ACKNOWLEDGMENT
+ |
+ | The users of YAMBO have little formal obligations with respect to
+ | the YAMBO group (those specified in the GNU General Public
+ | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
+ | common practice in the scientific literature, to acknowledge the
+ | efforts of people that have made the research possible. In this
+ | spirit, please find below the reference we kindly ask you to use
+ | in order to acknowledge YAMBO
+ |
+ | Many-body perturbation theory calculations using the yambo code
+ | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
+ | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
+ | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
+ | J. Phys.: Condens. Matter 31, 325902 (2019).
+ |
+ | Yambo: An ab initio tool for excited state calculations
+ | A. Marini, C. Hogan, M. Grüning, D. Varsano
+ | Computer Physics Communications 180, 1392 (2009).
+ |
+
+ .-Input file yambo.in
+ | HF_and_locXC # [R] Hartree-Fock
+ | gw0 # [R] GW approximation
+ | dyson # [R] Dyson Equation solver
+ | rim_cut # [R] Coulomb potential
+ | rim_w # [R] Screened coulomb potential
+ | em1d # [R][X] Dynamically Screened Interaction
+ | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+ | el_el_corr # [R] Electron-Electron Correlation
+ | BoseTemp= 0.000000 eV # Bosonic Temperature
+ | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+ | FFTGvecs= 8845 RL # [FFT] Plane-waves
+ | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+ | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+ | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+ | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+ | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+ | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+ | RandGvec= 3 RL # [RIM] Coulomb interaction RS components
+ | RandGvecW= 3 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+ | rimw_type= "semiconductor" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+ | CUTGeo= "slab z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+ | % CUTBox
+ | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+ | %
+ | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+ | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+ | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+ | EXXRLvcs= 56613 RL # [XX] Exchange RL components
+ | VXCRLvcs= 56613 RL # [XC] XCpotential RL components
+ | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+ | % QpntsRXm
+ | 1 | 3 | # [Xm] Transferred momenta
+ | %
+ | % BndsRnXm
+ | 1 | 40 | # [Xm] Polarization function bands
+ | %
+ | NGsBlkXm= 307 RL # [Xm] Response block size
+ | % LongDrXm
+ | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+ | %
+ | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+ | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+ | % EnRngeXm
+ | 0.00000 | 30.00000 | eV # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+ | %
+ | % ImRngeXm
+ | 27.21138 | 27.21138 | eV # [Xm] Imaginary range
+ | %
+ | % DmRngeXm
+ | 0.100000E-3 | 2.72114 | eV # [Xm] Damping range
+ | %
+ | ETStpsXm= 16 # [Xm] Total Energy steps
+ | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+ | #mpERdb # [Xm] Write to disk MPA poles and residues
+ | % GbndRnge
+ | 1 | 40 | # [GW] G[W] bands range
+ | %
+ | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+ | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+ | %QPkrange # [GW] QP generalized Kpoint/Band indices
+ | 1|2|13|14|
+ | %
+ | %QPerange # [GW] QP generalized Kpoint/Energy indices
+ | 1|3| 0.000000|-1.000000|
+ | %
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/Mo_ONCV_PBE-1.0.upf b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/Mo_ONCV_PBE-1.0.upf
new file mode 100644
index 000000000..632146898
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/Mo_ONCV_PBE-1.0.upf
@@ -0,0 +1,1558 @@
+
+
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full discription of the
+ input data below.
+
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+
+ Copyright 2015 The Regents of the University of California
+
+ This work is licensed under the Creative Commons Attribution-ShareAlike
+ 4.0 International License. To view a copy of this license, visit
+ http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
+ Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
+
+ This pseudopotential is part of the Schlipf-Gygi norm-conserving
+ pseudopotential library. Its construction parameters were tuned to
+ reproduce materials of a training set with very high accuracy and
+ should be suitable as a general purpose pseudopotential to treat a
+ variety of different compounds. For details of the construction and
+ testing of the pseudopotential please refer to:
+
+ [insert reference to paper here]
+
+ We kindly ask that you include this reference in all publications
+ associated to this pseudopotential.
+
+
+
+# ATOM AND REFERENCE CONFIGURATION
+# atsym z nc nv iexc psfile
+ Mo 42.00 6 4 4 upf
+#
+# n l f energy (Ha)
+ 1 0 2.00
+ 2 0 2.00
+ 2 1 6.00
+ 3 0 2.00
+ 3 1 6.00
+ 3 2 10.00
+ 4 0 2.00
+ 4 1 6.00
+ 5 0 2.00
+ 4 2 4.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+ 2
+#
+# l, rc, ep, ncon, nbas, qcut
+ 0 2.31752 -2.46589 5 8 6.14340
+ 1 2.51934 -1.51012 5 8 5.89847
+ 2 2.58017 -0.20772 5 8 5.73514
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+ 4 5 1.54485 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+ 0 2 2.28660
+ 1 2 1.55891
+ 2 2 1.36726
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+ 0 0.00000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+ -5.00 3.00 0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+ 6.00 0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+ 0
+# nvcnf
+# n l f
+
+
+
+
+
+
+
+
+ 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
+ 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
+ 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+ 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+ 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+ 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+ 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+ 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+ 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+ 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+ 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+ 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+ 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+ 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+ 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+ 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+ 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+ 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+ 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+ 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
+ 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
+ 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
+ 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+ 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+ 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+ 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+ 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+ 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+ 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+ 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+ 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+ 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+ 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+ 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+ 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+ 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+ 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+ 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+ 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+ 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+ 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+ 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+ 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+ 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
+ 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
+ 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
+ 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
+ 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
+ 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
+ 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
+ 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
+ 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
+ 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
+ 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
+ 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
+ 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
+ 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
+ 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
+ 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
+ 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
+ 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
+ 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
+ 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
+ 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
+ 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
+ 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
+ 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
+ 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
+ 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
+ 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
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diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/S.pz-bhs.UPF b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/S.pz-bhs.UPF
new file mode 100644
index 000000000..9c9df3fe2
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/S.pz-bhs.UPF
@@ -0,0 +1,985 @@
+
+Generated using unknown code
+Author: X. Gonze et al. Generation date: 1990
+Info: S BHS modified for use as KB with l=2 as local part
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 0.00000000000E+00 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
+5S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
+5P 0 1 4.00 0.00000000000 0.00000000000 0.00000000000
+
+
+
+
+ 0 Version Number
+ S Element
+ NC Norm - Conserving pseudopotential
+ F Nonlinear Core Correction
+ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
+ 6.00000000000 Z valence
+ 0.00000000000 Total energy
+ 0.0000000 0.0000000 Suggested cutoff for wfc and rho
+ 1 Max angular momentum component
+ 475 Number of points in mesh
+ 2 2 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 5S 0 2.00
+ 5P 1 4.00
+
+
+
+
+
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diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/input/nscf_nsp1.in b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/input/nscf_nsp1.in
new file mode 100644
index 000000000..1fd7d0259
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/input/nscf_nsp1.in
@@ -0,0 +1,35 @@
+ &control
+ wf_collect = .true.,
+ calculation = "nscf",
+ verbosity = 'high',
+ pseudo_dir = './',
+ prefix = "mos2",
+ outdir = './',
+ /&end
+ &system
+ nbnd = 40,
+ ecutwfc = 60.0,
+ occupations = 'fixed',
+ celldm(1) = 5.877207636,
+ ibrav = 4,
+ celldm(3) = 5.1044648850,
+ nat = 3,
+ ntyp = 2,
+ nspin = 1
+ input_dft = "LDA"
+ force_symmorphic = .true.
+ /&end
+ &electrons
+ electron_maxstep = 200,
+ mixing_beta = 0.7,
+ conv_thr = 1.d-12,
+ /&end
+ ATOMIC_SPECIES
+ Mo 95.940 Mo_ONCV_PBE-1.0.upf
+ S 32.065 S.pz-bhs.UPF
+ ATOMIC_POSITIONS { crystal }
+ Mo 0.333333333 0.666666667 0.000000000
+ S 0.666666667 0.333333333 0.097783324
+ S 0.666666667 0.333333333 -0.097783324
+ K_POINTS { automatic }
+3 3 1 0 0 0
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/input/scf_nsp1.in b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/input/scf_nsp1.in
new file mode 100644
index 000000000..d26c79f1f
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/input/scf_nsp1.in
@@ -0,0 +1,34 @@
+ &control
+ wf_collect = .true.,
+ calculation = "scf",
+ verbosity = 'high',
+ pseudo_dir = './',
+ prefix = "mos2",
+ outdir = './',
+ /&end
+ &system
+ nbnd = 26,
+ ecutwfc = 60.0,
+ occupations = 'fixed',
+ celldm(1) = 5.877207636,
+ ibrav = 4,
+ celldm(3) = 5.1044648850,
+ nat = 3,
+ ntyp = 2,
+ nspin = 1
+ input_dft = "LDA"
+ /&end
+ &electrons
+ electron_maxstep = 200,
+ mixing_beta = 0.7,
+ conv_thr = 1.d-12,
+ /&end
+ ATOMIC_SPECIES
+ Mo 95.940 Mo_ONCV_PBE-1.0.upf
+ S 32.065 S.pz-bhs.UPF
+ ATOMIC_POSITIONS { crystal }
+ Mo 0.333333333 0.666666667 0.000000000
+ S 0.666666667 0.333333333 0.097783324
+ S 0.666666667 0.333333333 -0.097783324
+ K_POINTS { automatic }
+3 3 1 0 0 0
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/mos2.save/SAVE/.empty b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/mos2.save/SAVE/.empty
new file mode 100644
index 000000000..e69de29bb
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/reference_output/nscf_nsp1.out b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/reference_output/nscf_nsp1.out
new file mode 100644
index 000000000..857e1ae6f
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/reference_output/nscf_nsp1.out
@@ -0,0 +1,408 @@
+
+ Program PWSCF v.6.0 (svn rev. 13079) starts on 19Sep2018 at 9:27: 7
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI), running on 1 processors
+ Waiting for input...
+ Reading input from standard input
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 3
+
+ Atomic positions and unit cell read from directory:
+ ./mos2.save/
+
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation = LDA ( 1 1 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 583 583 163 56613 56613 9123
+
+
+
+ bravais-lattice index = 4
+ lattice parameter (alat) = 5.8772 a.u.
+ unit-cell volume = 897.4163 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 26.00
+ number of Kohn-Sham states= 40
+ kinetic-energy cutoff = 60.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ Exchange-correlation = LDA ( 1 1 0 0 0 0)
+
+ celldm(1)= 5.877208 celldm(2)= 0.000000 celldm(3)= 5.104465
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( -0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 5.104465 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.577350 -0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 -0.000000 0.195907 )
+
+
+ PseudoPot. # 1 for Mo read from file:
+ ./Mo_ONCV_PBE-1.0.upf
+ MD5 check sum: 4ad9145758a1d467f70cc26f028cba6c
+ Pseudo is Norm-conserving, Zval = 14.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+
+ PseudoPot. # 2 for S read from file:
+ ./S.pz-bhs.UPF
+ MD5 check sum: dc396da238d0b77a006a9231206d2b3b
+ Pseudo is Norm-conserving, Zval = 6.0
+ Generated by new atomic code, or converted to UPF format
+ Using radial grid of 475 points, 2 beta functions with:
+ l(1) = 0
+ l(2) = 1
+
+ atomic species valence mass pseudopotential
+ Mo 14.00 95.94000 Mo( 1.00)
+ S 6.00 32.06500 S ( 1.00)
+
+ 12 Sym. Ops. (no inversion) found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 2 180 deg rotation - cart. axis [0,1,0]
+
+ cryst. s( 2) = ( -1 0 0 )
+ ( 1 1 0 )
+ ( 0 0 -1 )
+
+ cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 3 120 deg rotation - cryst. axis [0,0,1]
+
+ cryst. s( 3) = ( 0 1 0 )
+ ( -1 -1 0 )
+ ( 0 0 1 )
+
+ cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
+ ( 0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 4 120 deg rotation - cryst. axis [0,0,-1]
+
+ cryst. s( 4) = ( -1 -1 0 )
+ ( 1 0 0 )
+ ( 0 0 1 )
+
+ cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
+ ( -0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 5 180 deg rotation - cryst. axis [1,-1,0]
+
+ cryst. s( 5) = ( 0 -1 0 )
+ ( -1 0 0 )
+ ( 0 0 -1 )
+
+ cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 )
+ ( -0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 6 180 deg rotation - cryst. axis [2,1,0]
+
+ cryst. s( 6) = ( 1 1 0 )
+ ( 0 -1 0 )
+ ( 0 0 -1 )
+
+ cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 )
+ ( 0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
+
+ cryst. s( 7) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 -1 )
+
+ cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
+
+ cryst. s( 8) = ( -1 0 0 )
+ ( 1 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
+
+ cryst. s( 9) = ( -1 -1 0 )
+ ( 1 0 0 )
+ ( 0 0 -1 )
+
+ cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 )
+ ( -0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
+
+ cryst. s(10) = ( 0 1 0 )
+ ( -1 -1 0 )
+ ( 0 0 -1 )
+
+ cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 )
+ ( 0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
+
+ cryst. s(11) = ( 1 1 0 )
+ ( 0 -1 0 )
+ ( 0 0 1 )
+
+ cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
+ ( 0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
+
+ cryst. s(12) = ( 0 -1 0 )
+ ( -1 0 0 )
+ ( 0 0 1 )
+
+ cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
+ ( -0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ point group D_3h (-62m)
+ there are 6 classes
+ the character table:
+
+ E 2C3 3C2 s_h 2S3 3s_v
+A'_1 1.00 1.00 1.00 1.00 1.00 1.00
+A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00
+E' 2.00 -1.00 0.00 2.00 -1.00 0.00
+A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00
+A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00
+E'' 2.00 -1.00 0.00 -2.00 1.00 0.00
+
+ the symmetry operations in each class and the name of the first element:
+
+ E 1
+ identity
+ 2C3 3 4
+ 120 deg rotation - cryst. axis [0,0,1]
+ 3C2 2 6 5
+ 180 deg rotation - cart. axis [0,1,0]
+ s_h 7
+ inv. 180 deg rotation - cart. axis [0,0,1]
+ 2S3 9 10
+ inv. 60 deg rotation - cryst. axis [0,0,1]
+ 3s_v 8 11 12
+ inv. 180 deg rotation - cart. axis [1,0,0]
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 Mo tau( 1) = ( -0.0000000 0.5773503 0.0000000 )
+ 2 S tau( 2) = ( 0.5000000 0.2886751 0.4991315 )
+ 3 S tau( 3) = ( 0.5000000 0.2886751 -0.4991315 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 Mo tau( 1) = ( 0.3333333 0.6666667 0.0000000 )
+ 2 S tau( 2) = ( 0.6666667 0.3333333 0.0977833 )
+ 3 S tau( 3) = ( 0.6666667 0.3333333 -0.0977833 )
+
+ number of k points= 3
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222
+ k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 1.3333333
+ k( 3) = ( 0.3333333 0.5773503 0.0000000), wk = 0.4444444
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222
+ k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 1.3333333
+ k( 3) = ( 0.3333333 0.3333333 0.0000000), wk = 0.4444444
+
+ Dense grid: 56613 G-vectors FFT dimensions: ( 30, 30, 150)
+
+ Estimated max dynamical RAM per process > 42.18Mb
+
+ The potential is recalculated from file :
+ ./mos2.save/charge-density.dat
+
+ Starting wfc are 8 randomized atomic wfcs + 32 random wfc
+
+ Band Structure Calculation
+ Davidson diagonalization with overlap
+
+ Computing kpt #: 1
+ total cpu time spent up to now is 15.4 secs
+
+ Computing kpt #: 2
+ total cpu time spent up to now is 32.7 secs
+
+ Computing kpt #: 3
+ total cpu time spent up to now is 50.3 secs
+
+ ethr = 3.85E-15, avg # of iterations = 41.3
+
+ total cpu time spent up to now is 50.3 secs
+
+ End of band structure calculation
+
+ k = 0.0000 0.0000 0.0000 ( 7087 PWs) bands (ev):
+
+ -60.1220 -34.3686 -33.9713 -33.9713 -13.9580 -12.5523 -5.5191 -2.2182
+ -2.2182 -1.5686 -1.0615 -1.0615 0.2375 3.3647 3.3647 3.6572
+ 3.6572 5.8872 6.2610 6.8277 7.6171 9.2927 9.5483 11.0584
+ 11.1156 11.1156 13.1291 13.1291 13.4611 14.1551 15.8222 16.4915
+ 16.4915 16.6937 16.8913 16.8913 19.1763 20.1086 20.5275 21.5303
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+
+ k = 0.0000 0.3849 0.0000 ( 7036 PWs) bands (ev):
+
+ -60.0826 -34.3432 -34.2921 -34.0562 -12.4743 -11.9718 -5.1233 -4.0492
+ -3.6101 -2.5275 -1.3209 -0.8581 -0.6608 2.8393 2.8864 3.9600
+ 4.7797 7.6828 7.8503 8.2971 8.9664 9.2140 10.4576 10.9803
+ 12.2351 12.3031 12.9466 13.4792 14.6937 14.9577 15.1869 15.6596
+ 15.7494 15.9856 17.1125 17.2409 18.1059 18.7084 18.9892 20.6994
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+
+ k = 0.3333 0.5774 0.0000 ( 7047 PWs) bands (ev):
+
+ -60.0629 -34.3423 -34.2847 -34.2537 -11.5404 -11.4984 -5.3706 -4.4911
+ -3.9056 -3.1954 -2.6564 -1.8417 0.4640 2.3400 3.4264 4.3014
+ 5.7490 7.7020 7.8304 9.8101 11.0324 11.7070 12.0536 12.3641
+ 12.4720 12.7534 13.3794 13.3808 13.5956 13.6631 14.1262 14.7089
+ 14.8924 15.0800 15.2232 15.3015 17.1682 17.5580 18.0325 18.1042
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+
+ highest occupied, lowest unoccupied level (ev): 0.4640 2.3400
+
+ Writing output data file mos2.save
+
+ init_run : 0.28s CPU 0.30s WALL ( 1 calls)
+ electrons : 51.02s CPU 49.97s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.01s WALL ( 3 calls)
+ wfcinit:wfcr : 1.74s CPU 1.67s WALL ( 3 calls)
+ potinit : 0.04s CPU 0.05s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 51.02s CPU 49.96s WALL ( 1 calls)
+ v_of_rho : 0.03s CPU 0.03s WALL ( 1 calls)
+ v_h : 0.01s CPU 0.01s WALL ( 1 calls)
+ v_xc : 0.02s CPU 0.02s WALL ( 1 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.03s CPU 0.03s WALL ( 3 calls)
+ cegterg : 49.12s CPU 48.10s WALL ( 7 calls)
+
+ Called by sum_band:
+
+ Called by *egterg:
+ h_psi : 38.72s CPU 38.72s WALL ( 134 calls)
+ g_psi : 0.20s CPU 0.17s WALL ( 124 calls)
+ cdiaghg : 2.44s CPU 2.80s WALL ( 127 calls)
+ cegterg:over : 3.47s CPU 3.36s WALL ( 124 calls)
+ cegterg:upda : 3.33s CPU 2.67s WALL ( 124 calls)
+ cegterg:last : 2.05s CPU 1.29s WALL ( 22 calls)
+
+ Called by h_psi:
+ h_psi:pot : 38.35s CPU 38.39s WALL ( 134 calls)
+ h_psi:calbec : 0.93s CPU 1.06s WALL ( 134 calls)
+ vloc_psi : 36.84s CPU 36.87s WALL ( 134 calls)
+ add_vuspsi : 0.58s CPU 0.46s WALL ( 134 calls)
+
+ General routines
+ calbec : 0.92s CPU 1.06s WALL ( 134 calls)
+ fft : 0.03s CPU 0.03s WALL ( 3 calls)
+ fftw : 32.23s CPU 32.23s WALL ( 5528 calls)
+ davcio : 0.01s CPU 0.03s WALL ( 6 calls)
+
+ Parallel routines
+ fft_scatter : 2.66s CPU 2.66s WALL ( 5531 calls)
+
+ PWSCF : 51.49s CPU 50.51s WALL
+
+
+ This run was terminated on: 9:27:57 19Sep2018
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/reference_output/scf_nsp1.out b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/reference_output/scf_nsp1.out
new file mode 100644
index 000000000..7d6d68675
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/DFT/reference_output/scf_nsp1.out
@@ -0,0 +1,525 @@
+
+ Program PWSCF v.6.0 (svn rev. 13079) starts on 19Sep2018 at 9:25:37
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI), running on 1 processors
+ Waiting for input...
+ Reading input from standard input
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 3
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation = LDA ( 1 1 0 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 583 583 163 56613 56613 9123
+
+
+
+ bravais-lattice index = 4
+ lattice parameter (alat) = 5.8772 a.u.
+ unit-cell volume = 897.4163 (a.u.)^3
+ number of atoms/cell = 3
+ number of atomic types = 2
+ number of electrons = 26.00
+ number of Kohn-Sham states= 26
+ kinetic-energy cutoff = 60.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ convergence threshold = 1.0E-12
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation = LDA ( 1 1 0 0 0 0)
+
+ celldm(1)= 5.877208 celldm(2)= 0.000000 celldm(3)= 5.104465
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( -0.500000 0.866025 0.000000 )
+ a(3) = ( 0.000000 0.000000 5.104465 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.577350 -0.000000 )
+ b(2) = ( 0.000000 1.154701 0.000000 )
+ b(3) = ( 0.000000 -0.000000 0.195907 )
+
+
+ PseudoPot. # 1 for Mo read from file:
+ ./Mo_ONCV_PBE-1.0.upf
+ MD5 check sum: 4ad9145758a1d467f70cc26f028cba6c
+ Pseudo is Norm-conserving, Zval = 14.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+
+ PseudoPot. # 2 for S read from file:
+ ./S.pz-bhs.UPF
+ MD5 check sum: dc396da238d0b77a006a9231206d2b3b
+ Pseudo is Norm-conserving, Zval = 6.0
+ Generated by new atomic code, or converted to UPF format
+ Using radial grid of 475 points, 2 beta functions with:
+ l(1) = 0
+ l(2) = 1
+
+ atomic species valence mass pseudopotential
+ Mo 14.00 95.94000 Mo( 1.00)
+ S 6.00 32.06500 S ( 1.00)
+
+ 12 Sym. Ops. (no inversion) found
+
+
+ s frac. trans.
+
+ isym = 1 identity
+
+ cryst. s( 1) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 2 180 deg rotation - cart. axis [0,1,0]
+
+ cryst. s( 2) = ( -1 0 0 )
+ ( 1 1 0 )
+ ( 0 0 -1 )
+
+ cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 3 120 deg rotation - cryst. axis [0,0,1]
+
+ cryst. s( 3) = ( 0 1 0 )
+ ( -1 -1 0 )
+ ( 0 0 1 )
+
+ cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
+ ( 0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 4 120 deg rotation - cryst. axis [0,0,-1]
+
+ cryst. s( 4) = ( -1 -1 0 )
+ ( 1 0 0 )
+ ( 0 0 1 )
+
+ cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
+ ( -0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 5 180 deg rotation - cryst. axis [1,-1,0]
+
+ cryst. s( 5) = ( 0 -1 0 )
+ ( -1 0 0 )
+ ( 0 0 -1 )
+
+ cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 )
+ ( -0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 6 180 deg rotation - cryst. axis [2,1,0]
+
+ cryst. s( 6) = ( 1 1 0 )
+ ( 0 -1 0 )
+ ( 0 0 -1 )
+
+ cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 )
+ ( 0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
+
+ cryst. s( 7) = ( 1 0 0 )
+ ( 0 1 0 )
+ ( 0 0 -1 )
+
+ cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
+
+ cryst. s( 8) = ( -1 0 0 )
+ ( 1 1 0 )
+ ( 0 0 1 )
+
+ cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
+ ( 0.0000000 1.0000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
+
+ cryst. s( 9) = ( -1 -1 0 )
+ ( 1 0 0 )
+ ( 0 0 -1 )
+
+ cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 )
+ ( -0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
+
+ cryst. s(10) = ( 0 1 0 )
+ ( -1 -1 0 )
+ ( 0 0 -1 )
+
+ cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 )
+ ( 0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 -1.0000000 )
+
+
+ isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
+
+ cryst. s(11) = ( 1 1 0 )
+ ( 0 -1 0 )
+ ( 0 0 1 )
+
+ cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
+ ( 0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
+
+ cryst. s(12) = ( 0 -1 0 )
+ ( -1 0 0 )
+ ( 0 0 1 )
+
+ cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
+ ( -0.8660254 -0.5000000 0.0000000 )
+ ( 0.0000000 0.0000000 1.0000000 )
+
+
+ point group D_3h (-62m)
+ there are 6 classes
+ the character table:
+
+ E 2C3 3C2 s_h 2S3 3s_v
+A'_1 1.00 1.00 1.00 1.00 1.00 1.00
+A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00
+E' 2.00 -1.00 0.00 2.00 -1.00 0.00
+A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00
+A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00
+E'' 2.00 -1.00 0.00 -2.00 1.00 0.00
+
+ the symmetry operations in each class and the name of the first element:
+
+ E 1
+ identity
+ 2C3 3 4
+ 120 deg rotation - cryst. axis [0,0,1]
+ 3C2 2 6 5
+ 180 deg rotation - cart. axis [0,1,0]
+ s_h 7
+ inv. 180 deg rotation - cart. axis [0,0,1]
+ 2S3 9 10
+ inv. 60 deg rotation - cryst. axis [0,0,1]
+ 3s_v 8 11 12
+ inv. 180 deg rotation - cart. axis [1,0,0]
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 Mo tau( 1) = ( -0.0000000 0.5773503 0.0000000 )
+ 2 S tau( 2) = ( 0.5000000 0.2886751 0.4991315 )
+ 3 S tau( 3) = ( 0.5000000 0.2886751 -0.4991315 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 Mo tau( 1) = ( 0.3333333 0.6666667 0.0000000 )
+ 2 S tau( 2) = ( 0.6666667 0.3333333 0.0977833 )
+ 3 S tau( 3) = ( 0.6666667 0.3333333 -0.0977833 )
+
+ number of k points= 3
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222
+ k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 1.3333333
+ k( 3) = ( 0.3333333 0.5773503 0.0000000), wk = 0.4444444
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222
+ k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 1.3333333
+ k( 3) = ( 0.3333333 0.3333333 0.0000000), wk = 0.4444444
+
+ Dense grid: 56613 G-vectors FFT dimensions: ( 30, 30, 150)
+
+ Estimated max dynamical RAM per process > 58.30Mb
+
+ Initial potential from superposition of free atoms
+
+ starting charge 25.90927, renormalised to 26.00000
+
+ negative rho (up, down): 4.631E-05 0.000E+00
+ Starting wfc are 8 randomized atomic wfcs + 18 random wfc
+
+ total cpu time spent up to now is 2.1 secs
+
+ per-process dynamical memory: 42.2 Mb
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 7.7
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+ ethr = 4.98E-04, avg # of iterations = 2.0
+
+ negative rho (up, down): 7.535E-06 0.000E+00
+
+ total cpu time spent up to now is 13.9 secs
+
+ total energy = -178.18092179 Ry
+ Harris-Foulkes estimate = -178.27076657 Ry
+ estimated scf accuracy < 0.12822166 Ry
+
+ iteration # 2 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 4.93E-04, avg # of iterations = 3.7
+
+ negative rho (up, down): 2.794E-06 0.000E+00
+
+ total cpu time spent up to now is 18.6 secs
+
+ total energy = -178.18817570 Ry
+ Harris-Foulkes estimate = -178.25695181 Ry
+ estimated scf accuracy < 0.13123811 Ry
+
+ iteration # 3 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 4.93E-04, avg # of iterations = 3.3
+
+ negative rho (up, down): 1.575E-06 0.000E+00
+
+ total cpu time spent up to now is 22.6 secs
+
+ total energy = -178.20632340 Ry
+ Harris-Foulkes estimate = -178.25161373 Ry
+ estimated scf accuracy < 0.17237526 Ry
+
+ iteration # 4 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 4.93E-04, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 25.6 secs
+
+ total energy = -178.22851500 Ry
+ Harris-Foulkes estimate = -178.22876363 Ry
+ estimated scf accuracy < 0.00082957 Ry
+
+ iteration # 5 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 3.19E-06, avg # of iterations = 5.0
+
+ total cpu time spent up to now is 29.9 secs
+
+ total energy = -178.22870816 Ry
+ Harris-Foulkes estimate = -178.22871958 Ry
+ estimated scf accuracy < 0.00003480 Ry
+
+ iteration # 6 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.34E-07, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 32.6 secs
+
+ total energy = -178.22871280 Ry
+ Harris-Foulkes estimate = -178.22871309 Ry
+ estimated scf accuracy < 0.00000076 Ry
+
+ iteration # 7 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 2.94E-09, avg # of iterations = 2.7
+
+ total cpu time spent up to now is 36.2 secs
+
+ total energy = -178.22871309 Ry
+ Harris-Foulkes estimate = -178.22871311 Ry
+ estimated scf accuracy < 0.00000005 Ry
+
+ iteration # 8 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.84E-10, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 39.7 secs
+
+ total energy = -178.22871310 Ry
+ Harris-Foulkes estimate = -178.22871310 Ry
+ estimated scf accuracy < 5.0E-09 Ry
+
+ iteration # 9 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.91E-11, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 43.7 secs
+
+ total energy = -178.22871310 Ry
+ Harris-Foulkes estimate = -178.22871310 Ry
+ estimated scf accuracy < 2.2E-10 Ry
+
+ iteration # 10 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 8.55E-13, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 47.6 secs
+
+ total energy = -178.22871310 Ry
+ Harris-Foulkes estimate = -178.22871310 Ry
+ estimated scf accuracy < 1.9E-12 Ry
+
+ iteration # 11 ecut= 60.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-13, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 51.5 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 7087 PWs) bands (ev):
+
+ -60.1220 -34.3686 -33.9713 -33.9713 -13.9580 -12.5523 -5.5191 -2.2182
+ -2.2182 -1.5686 -1.0615 -1.0615 0.2375 3.3647 3.3647 3.6572
+ 3.6572 5.8872 6.2610 6.8277 7.6171 9.2927 9.5483 11.0584
+ 11.1156 11.1156
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000
+
+ k = 0.0000 0.3849 0.0000 ( 7036 PWs) bands (ev):
+
+ -60.0826 -34.3432 -34.2921 -34.0562 -12.4743 -11.9718 -5.1233 -4.0492
+ -3.6101 -2.5275 -1.3209 -0.8581 -0.6608 2.8393 2.8864 3.9600
+ 4.7797 7.6828 7.8503 8.2971 8.9664 9.2140 10.4576 10.9803
+ 12.2351 12.3031
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000
+
+ k = 0.3333 0.5774 0.0000 ( 7047 PWs) bands (ev):
+
+ -60.0628 -34.3423 -34.2847 -34.2536 -11.5404 -11.4984 -5.3706 -4.4911
+ -3.9056 -3.1954 -2.6564 -1.8417 0.4640 2.3400 3.4264 4.3014
+ 5.7490 7.7020 7.8304 9.8101 11.0324 11.7070 12.0536 12.3641
+ 12.4720 12.7534
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000
+
+ highest occupied, lowest unoccupied level (ev): 0.4640 2.3400
+
+! total energy = -178.22871310 Ry
+ Harris-Foulkes estimate = -178.22871310 Ry
+ estimated scf accuracy < 4.7E-13 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -820.15290792 Ry
+ hartree contribution = 411.04080235 Ry
+ xc contribution = -24.53924541 Ry
+ ewald contribution = 255.42263788 Ry
+
+ convergence has been achieved in 11 iterations
+
+ Writing output data file mos2.save
+
+ init_run : 1.66s CPU 1.89s WALL ( 1 calls)
+ electrons : 49.62s CPU 49.41s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 1.27s CPU 1.36s WALL ( 1 calls)
+ wfcinit:atom : 0.01s CPU 0.01s WALL ( 3 calls)
+ wfcinit:wfcr : 1.18s CPU 1.23s WALL ( 3 calls)
+ potinit : 0.14s CPU 0.16s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 41.40s CPU 41.22s WALL ( 12 calls)
+ sum_band : 7.44s CPU 7.42s WALL ( 12 calls)
+ v_of_rho : 0.34s CPU 0.32s WALL ( 12 calls)
+ v_h : 0.13s CPU 0.12s WALL ( 12 calls)
+ v_xc : 0.20s CPU 0.20s WALL ( 12 calls)
+ mix_rho : 0.41s CPU 0.40s WALL ( 12 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.49s CPU 0.50s WALL ( 75 calls)
+ cegterg : 40.56s CPU 40.43s WALL ( 36 calls)
+
+ Called by sum_band:
+
+ Called by *egterg:
+ h_psi : 36.15s CPU 35.84s WALL ( 142 calls)
+ g_psi : 0.11s CPU 0.10s WALL ( 103 calls)
+ cdiaghg : 1.16s CPU 1.71s WALL ( 136 calls)
+ cegterg:over : 1.40s CPU 1.36s WALL ( 103 calls)
+ cegterg:upda : 1.22s CPU 1.01s WALL ( 103 calls)
+ cegterg:last : 0.59s CPU 0.42s WALL ( 39 calls)
+
+ Called by h_psi:
+ h_psi:pot : 35.84s CPU 35.57s WALL ( 142 calls)
+ h_psi:calbec : 0.86s CPU 0.97s WALL ( 142 calls)
+ vloc_psi : 34.44s CPU 34.16s WALL ( 142 calls)
+ add_vuspsi : 0.55s CPU 0.44s WALL ( 142 calls)
+
+ General routines
+ calbec : 0.86s CPU 0.97s WALL ( 142 calls)
+ fft : 0.38s CPU 0.41s WALL ( 49 calls)
+ fftw : 35.56s CPU 35.37s WALL ( 5984 calls)
+
+ Parallel routines
+ fft_scatter : 3.32s CPU 3.31s WALL ( 6033 calls)
+
+ PWSCF : 51.41s CPU 51.58s WALL
+
+
+ This run was terminated on: 9:26:28 19Sep2018
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/INPUTS/01_init b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/INPUTS/01_init
new file mode 100644
index 000000000..7d9529b3d
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/INPUTS/01_init
@@ -0,0 +1,18 @@
+#
+# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$
+# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$
+# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$
+# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$
+# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$
+# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$
+# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/
+# |__/ |__/ |__/|__/ |__/|_______/ \______/
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+setup # [R] Initialization
+Nelectro= 26.04000 # Electrons number
+ElecTemp= 0.005000 Ry # Electronic Temperature
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/INPUTS/02_GW_MPA b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/INPUTS/02_GW_MPA
new file mode 100644
index 000000000..66e755ada
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/INPUTS/02_GW_MPA
@@ -0,0 +1,60 @@
+#
+#
+# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$
+# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$
+# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$
+# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$
+# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$
+# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$
+# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/
+# |__/ |__/ |__/|__/ |__/|_______/ \______/
+#
+# Version 5.3.0 Revision 23927 Hash (prev commit) 1730222ea
+# Branch is master
+# MPI+OpenMP+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+HF_and_locXC # [R] Hartree-Fock
+gw0 # [R] GW approximation
+mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+el_el_corr # [R] Electron-Electron Correlation
+dyson # [R] Dyson Equation solver
+em1d # [R][X] Dynamically Screened Interaction
+#DegFix # Force the code to impose the energy levels to respect their degeneracy
+Nelectro= 26.04000 # Electrons number
+ElecTemp= 0.005000 Ry # Electronic Temperature
+EXXRLvcs= 56613 RL # [XX] Exchange RL components
+VXCRLvcs= 56613 RL # [XC] XCpotential RL components
+Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+% QpntsRXm
+ 1 | 3 | # [Xm] Transferred momenta
+%
+% BndsRnXm
+ 1 | 40 | # [Xm] Polarization function bands
+%
+NGsBlkXm= 1 Ry # [Xm] Response block size
+% LongDrXm
+ 1.000000 | 0.000000 | 0.000000 | # [Xm] [cc] Electric Field
+%
+EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+% EnRngeXm
+ 0.00000 | 30.00000 | eV # [Xm] Energy range
+%
+% ImRngeXm
+ 27.21138 | 27.21138 | eV # [Xm] Imaginary range
+%
+% DmRngeXm
+ 0.0001 | 2.721138 | eV # [Xm] Damping range
+%
+ETStpsXm= 16 # [Xm] Total Energy steps
+IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+#mpERdb # [Xm] Write to disk MPA poles and residues
+% GbndRnge
+ 1 | 40 | # [GW] G[W] bands range
+%
+GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+%QPkrange # [GW] QP generalized Kpoint/Band indices
+1|2|13|14|
+%
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/INPUTS/02_GW_MPA_slabz_rim_rimw b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/INPUTS/02_GW_MPA_slabz_rim_rimw
new file mode 100644
index 000000000..52ccb3743
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/INPUTS/02_GW_MPA_slabz_rim_rimw
@@ -0,0 +1,72 @@
+#
+# __ __ ________ ___ __ __ _______ ______
+# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
+# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
+# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
+# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
+# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
+# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+HF_and_locXC # [R] Hartree-Fock
+gw0 # [R] GW approximation
+mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+el_el_corr # [R] Electron-Electron Correlation
+dyson # [R] Dyson Equation solver
+rim_cut # [R] Coulomb potential
+rim_w # [R] Screened coulomb potential
+em1d # [R][X] Dynamically Screened Interaction
+Nelectro= 26.04000 # Electrons number
+ElecTemp= 0.005000 Ry # Electronic Temperature
+#DegFix # Force the code to impose the energy levels to respect their degeneracy
+RandQpts=2000000 # [RIM] Number of random q-points in the BZ
+RandGvec= 3 RL # [RIM] Coulomb interaction RS components
+RandGvecW= 3 RL
+CUTGeo= "slab z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+% CUTBox
+ 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+%
+CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
+EXXRLvcs= 56613 RL # [XX] Exchange RL components
+VXCRLvcs= 56613 RL # [XC] XCpotential RL components
+Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+% QpntsRXm
+ 1 | 3 | # [Xm] Transferred momenta
+%
+% BndsRnXm
+ 1 | 40 | # [Xm] Polarization function bands
+%
+NGsBlkXm= 300 RL # [Xm] Response block size
+% LongDrXm
+ 1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
+%
+EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+% EnRngeXm
+ 0.00000 | 30.00000 | eV # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+%
+% ImRngeXm
+ 27.21138 | 27.21138 | eV # [Xm] Imaginary range
+%
+% DmRngeXm
+ 0.100000E-3 | 2.72114 | eV # [Xm] Damping range
+%
+ETStpsXm= 16 # [Xm] Total Energy steps
+IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+#mpERdb # [Xm] Write to disk MPA poles and residues
+% GbndRnge
+ 1 | 40 | # [GW] G[W] bands range
+%
+GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+%QPkrange # [GW] QP generalized Kpoint/Band indices
+1|2|13|14|
+%
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/KPT_3 b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/KPT_3
new file mode 100644
index 000000000..e69de29bb
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/l-01_init_setup b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/l-01_init_setup
new file mode 100644
index 000000000..519cb1826
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/l-01_init_setup
@@ -0,0 +1,38 @@
+
+
+ __ __ ____ ___ ___ ____ ___
+ | | |/ | | | \ / \
+ | | | o | _ _ | o ) |
+ | ~ | | \_/ | | O |
+ |___, | _ | | | O | |
+ | | | | | | | |
+ |____/|__|__|___|___|_____|\___/
+
+
+ <---> [01] MPI/OPENMP structure, Files & I/O Directories
+ <---> [02] CORE Variables Setup
+ <---> [02.01] Unit cells
+ <---> [02.02] Symmetries
+ <---> [02.03] Reciprocal space
+ <---> Shells finder | | [000%] --(E) --(X)
+ <---> Shells finder |########################################| [100%] --(E) --(X)
+ <---> [02.04] K-grid lattice
+ <---> Grid dimensions : 3 3
+ <---> [02.05] Energies & Occupations
+ <---> [WARNING] [X] Metallic system
+ <---> [03] Transferred momenta grid and indexing
+ <---> BZ -> IBZ reduction | | [000%] --(E) --(X)
+ <---> BZ -> IBZ reduction |########################################| [100%] --(E) --(X)
+ <---> [03.01] X indexes
+ <---> X [eval] | | [000%] --(E) --(X)
+ <---> X [eval] |########################################| [100%] --(E) --(X)
+ <---> X[REDUX] | | [000%] --(E) --(X)
+ <---> X[REDUX] |########################################| [100%] --(E) --(X)
+ <---> [03.01.01] Sigma indexes
+ <---> Sigma [eval] | | [000%] --(E) --(X)
+ <---> Sigma [eval] |########################################| [100%] --(E) --(X)
+ <---> Sigma[REDUX] | | [000%] --(E) --(X)
+ <---> Sigma[REDUX] |########################################| [100%] --(E) --(X)
+ <---> [04] Timing Overview
+ <---> [05] Memory Overview
+ <---> [06] Game Over & Game summary
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/l-02_GW_MPA_HF_and_locXC_gw0_em1d_mpa_el_el_corr b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/l-02_GW_MPA_HF_and_locXC_gw0_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..c3f1762cb
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/l-02_GW_MPA_HF_and_locXC_gw0_em1d_mpa_el_el_corr
@@ -0,0 +1,64 @@
+
+
+ __ __ ______ ____ _____
+/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\
+\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \
+ `\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \
+ `\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \
+ \ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\
+ \/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/
+
+
+ <---> [01] MPI/OPENMP structure, Files & I/O Directories
+ <---> [02] CORE Variables Setup
+ <---> [02.01] Unit cells
+ <---> [02.02] Symmetries
+ <---> [02.03] Reciprocal space
+ <---> [02.04] K-grid lattice
+ <---> Grid dimensions : 3 3
+ <---> [02.05] Energies & Occupations
+ <---> [WARNING] [X] Metallic system
+ <---> [03] Transferred momenta grid and indexing
+ <---> [04] Dipoles
+ <---> [04.01] Setup: observables and procedures
+ <---> [DIP] Database not correct or missing. To be computed
+ <---> [x,Vnl] computed using 26 projectors
+ <---> R V P [g-space] | | [000%] --(E) --(X)
+ <---> R V P [g-space] |########################################| [100%] --(E) --(X)
+ <---> [05] Dynamic Dielectric Matrix (MPA)
+ <---> [LA] SERIAL linear algebra
+ <---> [FFT-X] Mesh size: 15 15 80
+ <---> [X-CG] R(p) Tot o/o(of R): 986 3537 100
+ <---> [WARNING] The system is a metal but Drude term not included.
+ <---> Xo@q[1] | | [000%] --(E) --(X)
+ <02s> Xo@q[1] |########################################| [100%] --(E) --(X)
+ <02s> X@q[1] | | [000%] --(E) --(X)
+ <02s> X@q[1] |########################################| [100%] --(E) --(X)
+ <02s> [X-CG] R(p) Tot o/o(of R): 1748 3537 100
+ <02s> Xo@q[2] | | [000%] --(E) --(X)
+ <03s> Xo@q[2] |########################################| [100%] --(E) --(X)
+ <03s> X@q[2] | | [000%] --(E) --(X)
+ <03s> X@q[2] |########################################| [100%] --(E) --(X)
+ <03s> [X-CG] R(p) Tot o/o(of R): 1334 3537 100
+ <03s> Xo@q[3] | | [000%] --(E) --(X)
+ <04s> Xo@q[3] |########################################| [100%] --(E) --(X)
+ <04s> X@q[3] | | [000%] --(E) --(X)
+ <04s> X@q[3] |########################################| [100%] --(E) --(X)
+ <04s> [06] Local Exchange-Correlation + Non-Local Fock
+ <04s> [MEMORY] Alloc WF%c( 56.88000 [Mb]) TOTAL: 84.31100 [Mb] (traced) 96.99600 [Mb] (memstat)
+ <04s> [FFT-HF/Rho] Mesh size: 32 32 158
+ <05s> EXS | | [000%] --(E) --(X)
+ <09s> EXS |########################################| [100%] 04s(E) 04s(X)
+ <09s> [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ <09s> [xc] LIBXC used to calculate xc functional
+ <10s> [MEMORY] Free WF%c( 56.88000 [Mb]) TOTAL: 29.96500 [Mb] (traced) 106.0200 [Mb] (memstat)
+ <10s> [07] Dyson equation: Newton solver
+ <10s> [07.01] G0W0 (W MPA)
+ <10s> [FFT-GW] Mesh size: 15 15 80
+ <10s> G0W0 (W MPA) | | [000%] --(E) --(X)
+ <11s> G0W0 (W MPA) |########################################| [100%] --(E) --(X)
+ <11s> [07.02] QP properties and I/O
+ <11s> [08] Timing Overview
+ <11s> [09] Memory Overview
+ <11s> [10] Game Over & Game summary
+ <11s> [TIMING] [Time-Profile]: 11s
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/l-02_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/l-02_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..f45765189
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/l-02_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
@@ -0,0 +1,92 @@
+
+
+ __ __ _______ __ __ _______ _______
+| | | || _ || |_| || _ || |
+| |_| || |_| || || |_| || _ |
+| || || || || | | |
+|_ _|| || || _ | | |_| |
+ | | | _ || ||_|| || |_| || |
+ |___| |__| |__||_| |_||_______||_______|
+
+
+ <---> [01] MPI/OPENMP structure, Files & I/O Directories
+ <---> [02] CORE Variables Setup
+ <---> [02.01] Unit cells
+ <---> [02.02] Symmetries
+ <---> [02.03] Reciprocal space
+ <---> [02.04] K-grid lattice
+ <---> Grid dimensions : 3 3
+ <---> [02.05] Energies & Occupations
+ <---> [WARNING] [X] Metallic system
+ <---> [03] Transferred momenta grid and indexing
+ <---> [04] Coloumb potential Random Integration (RIM)
+ <---> [04.01] RIM initialization
+ <---> Random points | | [000%] --(E) --(X)
+ <---> Random points |########################################| [100%] --(E) --(X)
+ <---> [04.02] RIM integrals
+ <---> Momenta loop | | [000%] --(E) --(X)
+ <02s> Momenta loop |########################################| [100%] --(E) --(X)
+ <02s> [05] Coloumb potential CutOffslab
+ <02s> [06] Dipoles
+ <02s> [06.01] Setup: observables and procedures
+ <03s> [DIP] Database not correct or missing. To be computed
+ <03s> [x,Vnl] computed using 26 projectors
+ <03s> R V P [g-space] | | [000%] --(E) --(X)
+ <03s> R V P [g-space] |########################################| [100%] --(E) --(X)
+ <03s> [07] Dynamic Dielectric Matrix (MPA)
+ <03s> [LA] SERIAL linear algebra
+ <03s> [FFT-X] Mesh size: 15 15 80
+ <04s> [X-CG] R(p) Tot o/o(of R): 986 3537 100
+ <04s> [WARNING] The system is a metal but Drude term not included.
+ <04s> Xo@q[1] | | [000%] --(E) --(X)
+ <05s> Xo@q[1] |########################################| [100%] --(E) --(X)
+ <05s> X@q[1] | | [000%] --(E) --(X)
+ <06s> X@q[1] |########################################| [100%] --(E) --(X)
+ <06s> [X-CG] R(p) Tot o/o(of R): 1748 3537 100
+ <06s> Xo@q[2] | | [000%] --(E) --(X)
+ <10s> Xo@q[2] |########################################| [100%] 04s(E) 04s(X)
+ <10s> X@q[2] | | [000%] --(E) --(X)
+ <10s> X@q[2] |########################################| [100%] --(E) --(X)
+ <10s> [X-CG] R(p) Tot o/o(of R): 1334 3537 100
+ <10s> Xo@q[3] | | [000%] --(E) --(X)
+ <13s> Xo@q[3] |########################################| [100%] 03s(E) 03s(X)
+ <13s> X@q[3] | | [000%] --(E) --(X)
+ <14s> X@q[3] |########################################| [100%] --(E) --(X)
+ <14s> [08] Local Exchange-Correlation + Non-Local Fock
+ <14s> [MEMORY] Alloc WF%c( 56.88000 [Mb]) TOTAL: 107.8450 [Mb] (traced) 122.2560 [Mb] (memstat)
+ <14s> [FFT-HF/Rho] Mesh size: 32 32 158
+ <14s> EXS | | [000%] --(E) --(X)
+ <19s> EXS |########################################| [100%] 04s(E) 04s(X)
+ <19s> [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ <19s> [xc] LIBXC used to calculate xc functional
+ <19s> [MEMORY] Free WF%c( 56.88000 [Mb]) TOTAL: 53.49900 [Mb] (traced) 122.2560 [Mb] (memstat)
+ <19s> [09] Dyson equation: Newton solver
+ <19s> [09.01] RIM-W interpolation
+ <19s> [WARNING] RIM-W works only for 3D or 2D with slab cutoff
+ <19s> [09.02] RIM-W integrals
+ <19s> Random points | | [000%] --(E) --(X)
+ <21s> Random points |########################################| [100%] --(E) --(X)
+ <21s> [09.03] RIM integrals
+ <21s> Momenta loop | | [000%] --(E) --(X)
+ <01m-23s> Momenta loop |############# | [033%] 01m-02s(E) 03m-07s(X)
+ <01m-38s> Momenta loop |########################## | [066%] 01m-17s(E) 01m-56s(X)
+ <01m-53s> Momenta loop |########################################| [100%] 01m-32s(E) 01m-32s(X)
+ <01m-53s> [09.03.01] G0W0 (W MPA)
+ <01m-53s> [FFT-GW] Mesh size: 15 15 80
+ <01m-53s> G0W0 (W MPA) | | [000%] --(E) --(X)
+ <01m-59s> G0W0 (W MPA) |# | [002%] 06s(E) 04m-08s(X)
+ <02m-05s> G0W0 (W MPA) |###### | [015%] 11s(E) 01m-11s(X)
+ <02m-10s> G0W0 (W MPA) |########### | [028%] 16s(E) 56s(X)
+ <02m-17s> G0W0 (W MPA) |############# | [033%] 23s(E) 01m-09s(X)
+ <02m-22s> G0W0 (W MPA) |################## | [046%] 28s(E) 01m-00s(X)
+ <02m-27s> G0W0 (W MPA) |######################## | [060%] 33s(E) 55s(X)
+ <03m-38s> G0W0 (W MPA) |########################## | [066%] 01m-44s(E) 02m-36s(X)
+ <03m-43s> G0W0 (W MPA) |################################ | [080%] 01m-49s(E) 02m-16s(X)
+ <03m-48s> G0W0 (W MPA) |##################################### | [093%] 01m-54s(E) 02m-02s(X)
+ <03m-50s> G0W0 (W MPA) |########################################| [100%] 01m-57s(E) 01m-57s(X)
+ <04m-03s> [09.03.02] QP properties and I/O
+ <04m-03s> [MEMORY] 93.75000 [Mb] Host :vslab ([09.03] RIM integrals)
+ <04m-03s> [10] Timing Overview
+ <04m-03s> [11] Memory Overview
+ <04m-03s> [12] Game Over & Game summary
+ <04m-03s> [TIMING] [Time-Profile]: 04m-03s
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA.ndb.HF_and_locXC b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA.ndb.HF_and_locXC
new file mode 100644
index 000000000..8b1caced8
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA.ndb.HF_and_locXC
@@ -0,0 +1,16 @@
+ -0.5879924
+ 0
+ -0.3908541
+ 0
+ -0.6105264
+ 0
+ -0.3993624
+ 0
+ -0.547644
+ 0
+ -0.5647014
+ 0
+ -0.551563
+ 0
+ -0.5748776
+ 7.450581E-09
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA.ndb.QP b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA.ndb.QP
new file mode 100644
index 000000000..108877e43
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA.ndb.QP
@@ -0,0 +1,8 @@
+ 0.7735353
+ -0.01332429
+ 0.7712837
+ -0.01508448
+ 0.7620504
+ -0.01605337
+ 0.766149
+ -0.0165013
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA.qp b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA.qp
new file mode 100644
index 000000000..10b2d8510
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA.qp
@@ -0,0 +1,113 @@
+#
+# : ::: ::: :::: :::: ::::::::: ::::::::
+# :+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+
+# +:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
+# +#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
+# +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
+# #+# #+# #+# #+# #+# #+# #+# #+# #+#
+# ### ### ### ### ### ######### ########
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+#
+# GW solver : Newton
+# GW approximation : MPA
+# MPA number of poles : 0.00000000
+# dS/dw steps : 2
+# dS/dw step : 0.100000001 [ev]
+# X G`s : 11 [used]
+# X G`s : 11 [disk]
+# X bands : 1 40
+# X poles : 100.000000 [o/o]
+# X e/h E range : -1.00000000 -1.00000000 [ev]
+# X Hxc Kernel : HARTREE
+# X damping range : 0.999999975E-4 2.72113800 [ev]
+# X Steps : 16
+# X BZ energy Double Grid : no
+# X Optical Averaged directions : none
+# Sc/G bands : 1 40
+# Sc/G damping : 0.100000001 [ev]
+# Sc/G propagator order : 1
+# Sc bands terminator : no
+# Sx RL components : 56613
+#
+# QP @ state[ 1 ] K range : 1 2
+# QP @ state[ 1 ] b range : 13 14
+# GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+#
+# Vxc =Slater exchange(X)+Perdew & Zunger(C)
+# Vnlxc=Hartree-Fock
+#
+# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
+#
+ 1 13 -1.944903 0.622416 1.902221
+ 1 14 1.182340 1.784499 -2.416517
+ 2 13 -2.843191 0.548485 2.323627
+ 2 14 0.656939 1.872548 -2.331384
+#
+# 04/10/2026 at 13:03 yambo @ corvina [start]
+# 04/10/2026 at 13:04 [end]
+#
+# Timing [Min/Max/Average]: 11s/11s/11s
+#
+# .-Input file yambo.in
+# | HF_and_locXC # [R] Hartree-Fock
+# | gw0 # [R] GW approximation
+# | em1d # [R][X] Dynamically Screened Interaction
+# | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+# | el_el_corr # [R] Electron-Electron Correlation
+# | Nelectro= 26.04000 # Electrons number
+# | ElecTemp= 0.005001 Ry # Electronic Temperature
+# | BoseTemp= 0.068037 eV # Bosonic Temperature
+# | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+# | FFTGvecs= 8845 RL # [FFT] Plane-waves
+# | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+# | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+# | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+# | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+# | EXXRLvcs= 56613 RL # [XX] Exchange RL components
+# | VXCRLvcs= 56613 RL # [XC] XCpotential RL components
+# | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+# | % QpntsRXm
+# | 1 | 3 | # [Xm] Transferred momenta
+# | %
+# | % BndsRnXm
+# | 1 | 40 | # [Xm] Polarization function bands
+# | %
+# | NGsBlkXm= 1 Ry # [Xm] Response block size
+# | % LongDrXm
+# | 0.100000E-4 | 0.00000 | 0.00000 # [Xm] [cc] Electric Field
+# | %
+# | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+# | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+# | % EnRngeXm
+# | 0.00000 | 30.00000 | eV # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+# | %
+# | % ImRngeXm
+# | 27.21138 | 27.21138 | eV # [Xm] Imaginary range
+# | %
+# | % DmRngeXm
+# | 0.100000E-3 | 2.72114 | eV # [Xm] Damping range
+# | %
+# | ETStpsXm= 16 # [Xm] Total Energy steps
+# | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+# | #mpERdb # [Xm] Write to disk MPA poles and residues
+# | % GbndRnge
+# | 1 | 40 | # [GW] G[W] bands range
+# | %
+# | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+# | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+# | %QPkrange # [GW] QP generalized Kpoint/Band indices
+# | 1|2|13|14|
+# | %
+# | %QPerange # [GW] QP generalized Kpoint/Energy indices
+# | 1|3| 0.000000|-1.000000|
+# | %
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.HF_and_locXC b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.HF_and_locXC
new file mode 100644
index 000000000..e4b51f907
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.HF_and_locXC
@@ -0,0 +1,16 @@
+ -0.5741653
+ 0
+ -0.3927674
+ 0
+ -0.5959594
+ 0
+ -0.3998253
+ 0
+ -0.547644
+ 0
+ -0.5647014
+ 0
+ -0.551563
+ 0
+ -0.5748776
+ 7.450581E-09
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.QP b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.QP
new file mode 100644
index 000000000..427f20e77
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.QP
@@ -0,0 +1,8 @@
+ 0.3414682
+ -0.1586868
+ 0.2868535
+ -0.1955116
+ 0.3307413
+ -0.1583829
+ 0.2854544
+ -0.1940878
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.RIM b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.RIM
new file mode 100644
index 000000000..4014965fa
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.RIM
@@ -0,0 +1,27 @@
+ 0.01868493
+ 0.001690405
+ 0.0005113389
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0.004559488
+ 0.001245339
+ 0.0004653338
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0.004559488
+ 0.001245339
+ 0.0004653338
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.cutoff b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.cutoff
new file mode 100644
index 000000000..5605148bb
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.ndb.cutoff
@@ -0,0 +1,10000 @@
+ 0.0008165911
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+ 68.41058
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+ 1.099924
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+ 0
+ 4.647808
+ 0
+ 4.755844
+ 0
+ 5.032615
+ 0
+ 5.405703
+ 0
+ 4.755844
+ 0
+ 5.032615
+ 0
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.qp b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.qp
new file mode 100644
index 000000000..7480a495d
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/o-02_GW_MPA_slabz_rim_rimw.qp
@@ -0,0 +1,129 @@
+#
+# ooooo oooo .. ooo ooo ooooooooo. .oooo.
+# `88. .8" .88. `88. .88 `88" `Y8b dP" `Yb
+# `88. .8" .8"88. 888b d"88 88 888 88 88
+# `88.8" .8" `88. 8 Y88. .P 88 88oooo888" 88 88
+# `88" .88ooo888. 8 `888" 88 88 `88b 88 88
+# 88 .8" `88. 8 Y 88 88 .88P `8b d8"
+# o88o88o 888o8 88 o88bood8P" `Ybod8P"
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+#
+# GW solver : Newton
+# GW approximation : MPA
+# MPA number of poles : 0.00000000
+# RIM G`s : 3
+# RIM random pts : 2000000
+# dS/dw steps : 2
+# dS/dw step : 0.100000001 [ev]
+# X G`s : 307 [used]
+# X G`s : 307 [disk]
+# X bands : 1 40
+# X poles : 100.000000 [o/o]
+# X e/h E range : -1.00000000 -1.00000000 [ev]
+# X Hxc Kernel : HARTREE
+# X damping range : 0.999999975E-4 2.72113991 [ev]
+# X Steps : 16
+# X BZ energy Double Grid : no
+# X Optical Averaged directions : none
+# Sc/G bands : 1 40
+# Sc/G damping : 0.100000001 [ev]
+# Sc/G propagator order : 1
+# Sc bands terminator : no
+# Sx RL components : 56613
+#
+# QP @ state[ 1 ] K range : 1 2
+# QP @ state[ 1 ] b range : 13 14
+# GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+# Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+#
+# Vxc =Slater exchange(X)+Perdew & Zunger(C)
+# Vnlxc=Hartree-Fock
+#
+# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
+#
+ 1 13 -1.944903 0.677110 2.640315
+ 1 14 1.182340 0.348103 -3.356514
+ 2 13 -2.843191 0.714954 3.292130
+ 2 14 0.656939 0.368014 -3.356782
+#
+# 04/10/2026 at 13:04 yambo @ corvina [start]
+# 04/10/2026 at 13:08 [end]
+#
+# Timing [Min/Max/Average]: 04m-03s/04m-03s/04m-03s
+#
+# .-Input file yambo.in
+# | HF_and_locXC # [R] Hartree-Fock
+# | gw0 # [R] GW approximation
+# | dyson # [R] Dyson Equation solver
+# | rim_cut # [R] Coulomb potential
+# | rim_w # [R] Screened coulomb potential
+# | em1d # [R][X] Dynamically Screened Interaction
+# | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+# | el_el_corr # [R] Electron-Electron Correlation
+# | Nelectro= 26.04000 # Electrons number
+# | ElecTemp= 0.005001 Ry # Electronic Temperature
+# | BoseTemp= 0.068037 eV # Bosonic Temperature
+# | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+# | FFTGvecs= 8845 RL # [FFT] Plane-waves
+# | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+# | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+# | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+# | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+# | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+# | RandGvec= 3 RL # [RIM] Coulomb interaction RS components
+# | RandGvecW= 3 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+# | rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+# | CUTGeo= "slab z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+# | % CUTBox
+# | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+# | %
+# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+# | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+# | EXXRLvcs= 56613 RL # [XX] Exchange RL components
+# | VXCRLvcs= 56613 RL # [XC] XCpotential RL components
+# | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+# | % QpntsRXm
+# | 1 | 3 | # [Xm] Transferred momenta
+# | %
+# | % BndsRnXm
+# | 1 | 40 | # [Xm] Polarization function bands
+# | %
+# | NGsBlkXm= 307 RL # [Xm] Response block size
+# | % LongDrXm
+# | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+# | %
+# | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+# | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+# | % EnRngeXm
+# | 0.00000 | 30.00000 | eV # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+# | %
+# | % ImRngeXm
+# | 27.21138 | 27.21138 | eV # [Xm] Imaginary range
+# | %
+# | % DmRngeXm
+# | 0.100000E-3 | 2.72114 | eV # [Xm] Damping range
+# | %
+# | ETStpsXm= 16 # [Xm] Total Energy steps
+# | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+# | #mpERdb # [Xm] Write to disk MPA poles and residues
+# | % GbndRnge
+# | 1 | 40 | # [GW] G[W] bands range
+# | %
+# | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+# | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+# | %QPkrange # [GW] QP generalized Kpoint/Band indices
+# | 1|2|13|14|
+# | %
+# | %QPerange # [GW] QP generalized Kpoint/Energy indices
+# | 1|3| 0.000000|-1.000000|
+# | %
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/r-01_init_setup b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/r-01_init_setup
new file mode 100644
index 000000000..ba97a467c
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/r-01_init_setup
@@ -0,0 +1,328 @@
+
+ ** ** ** **** **** ****** *******
+ //** ** **** /**/** **/** /*////** **/////**
+ //**** **//** /**//** ** /** /* /** ** //**
+ //** ** //** /** //*** /** /****** /** /**
+ /** **********/** //* /** /*//// **/** /**
+ /** /**//////**/** / /** /* /**//** **
+ /** /** /**/** /** /******* //*******
+ // // // // // /////// ///////
+
+ Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+ Branch is 5.4
+ MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+ http://www.yambo-code.eu
+
+ 04/13/2026 at 14:07 yambo @ corvina
+ ==================================================
+
+ Cores : 1
+ Threads per core : 1
+ Threads total : 1
+ Nodes Computing : 1
+ Nodes IO : 1
+
+ Fragmented WFs : yes
+ CORE databases : .
+ Additional I/O : .
+ Communications : .
+ Input file : yambo.in
+ Report file : ./r-01_init_setup
+ Verbose log/report : no
+ Log files : ./LOG
+
+ Job string : 01_init
+ Alt#1 string : R1
+
+ Precision : SINGLE
+
+ [RD./SAVE//ns.db1]--------------------------------------------------------------
+ Bands : 40
+ K-points : 3
+ G-vectors : 56613 [RL space]
+ Components : 7087 [wavefunctions]
+ Symmetries : 24 [spatial+T-reV]
+ Spinor components : 1
+ Spin polarizations : 1
+ Temperature : 0.000000 [eV]
+ Electrons : 26.00000
+ WF G-vectors : 8831
+ Max atoms/species : 2
+ No. of atom species : 2
+ Magnetic symmetries : no
+ - S/N 000547 ---------------------------------------------- v.04.01.05 r.14051 -
+
+ [02] CORE Variables Setup
+ =========================
+
+
+ [02.01] Unit cells
+ ==================
+
+ Cell kind : HCP
+ Atoms in the cell : Mo S
+ number of Mo atoms : 1
+ number of S atoms : 2
+
+ List of atomic coordinates : [cc]
+ Mo1 : -0.293860E-8 3.39321 0.00000
+ S1 : 2.938604 1.696604 2.933500
+ S2 : 2.938604 1.696604 -2.933500
+
+ Alat factors : 5.87721 5.08981 30.00000 [a.u.]
+ Direct lattice volume : 897.4163 [a.u.]
+ Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
+ A[ 1 ]: 1.000000 0.000000 0.000000 [iru]
+ 5.877208 0.000000 0.000000 [cc]
+ A[ 2 ]: -0.500000 1.000000 0.000000 [iru]
+ -2.938604 5.089811 0.000000 [cc]
+ A[ 3 ]: 0.000000 0.000000 1.000000 [iru]
+ 0.00000 0.00000 30.00000 [cc]
+
+ Recip. lattice volume : 0.276405 [a.u.]
+ Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
+ B[ 1 ]: 1.000000 0.500000 0.000000 [iku]
+ 1.069077 0.617232 -0.000000 [cc]
+ B[ 2 ]: 0.000000 1.000000 0.000000 [iku]
+ 0.000000 1.234463 0.000000 [cc]
+ B[ 3 ]: 0.000000 0.000000 1.000000 [iku]
+ 0.000000 -0.000000 0.209440 [cc]
+
+
+ [02.02] Symmetries
+ ==================
+
+ Inversion symmetry : yes
+ Spatial inversion : no
+ Inversion index : 13
+ K-space Time-reversal : yes
+ Magnetic symmetries : no
+ Time-reversal derived K-space symmetries: 13 24
+ Group table correct : yes
+ Symmetries units : [cc]
+
+ [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 2]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 3]: -0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 4]: -0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 5]: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 6]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 7]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 8]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 9]: -0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 10]: -0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 11]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 12]: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S*13]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*14]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*15]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*16]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*17]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*18]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*19]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*20]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*21]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*22]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*23]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*24]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+
+ [02.03] Reciprocal space
+ ========================
+
+ nG shells : 2835
+ nG charge : 56613
+ nG WFs : 8831
+ nC WFs : 7087
+ G-vecs. in first 80 shells: [ Number ]
+ 1 3 5 7 9 11 17 29 31
+ 43 55 57 69 81 83 95 97 109
+ 121 123 129 141 153 165 177 189 191
+ 203 215 221 233 245 257 259 271 283
+ 295 307 319 331 333 345 357 369 381
+ 383 395 407 419 431 433 445 457 469
+ 481 505 529 541 565 567 591 603 615
+ 639 651 675 687 689 701 725 737 761
+ 773 779 791 803 815 827 829 853
+ ...
+ Shell energy in first 80 shells: [ mHa ]
+ 0.0000 21.9325 87.7299 197.3921 350.9194 548.3115 761.9500 783.8826 789.5685
+ 849.680 959.342 1074.69 1112.87 1310.26 1403.68 1551.52 1776.53 1836.64
+ 2165.63 2193.25 2285.85 2307.78 2373.58 2483.24 2538.48 2636.77 2653.83
+ 2834.16 2955.20 3047.80 3069.73 3075.42 3135.53 3158.27 3245.19 3360.54
+ 3398.72 3415.78 3596.11 3689.53 3706.59 3837.37 3920.22 4062.38 4122.49
+ 4298.76 4451.48 4468.54 4479.10 4824.33 4934.80 4939.68 5060.71 5241.05
+ 5333.65 5355.58 5421.38 5444.12 5531.04 5614.71 5684.57 5696.75 5701.63
+ 5881.96 5992.44 6123.22 6206.07 6338.48 6376.66 6408.34 6584.61 6737.33
+ 6754.39 6857.55 6879.48 6945.28 7054.94 7100.43 7106.12 7110.18
+ ...
+
+ [02.04] K-grid lattice
+ ======================
+
+ Compatible Grid is : 2D
+ Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
+ K_min[ 1 ] : -0.333333 0.000000 0.000000 [rlu]
+ K_min[ 2 ] : 0.000000 0.333333 0.000000 [rlu]
+ Grid dimensions : 3 3
+ K lattice UC volume : 0.030712 [a.u.]
+
+ IBZ K-points : 3
+ BZ K-points : 9
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ K [1] [rlu]: 0.000000 0.000000 0.000000
+ WF components: 7087
+ K [2] [rlu]: 0.000000 0.333333 0.000000
+ WF components: 7036
+ K [3] [rlu]: 0.333333 0.333333 0.000000
+ WF components: 7047
+
+ [02.05] Energies & Occupations
+ ==============================
+
+ [X] === General ===
+ [X] Electronic Temperature : 0.680371E-1 789.537 [eV K]
+ [X] Bosonic Temperature : 0.680371E-1 789.537 [eV K]
+ [X] Finite Temperature mode : yes
+ [X] El. density : 0.19581E+24 [cm-3]
+ [X] Fermi Level : 2.182353 [eV]
+
+ [X] === Gaps and Widths ===
+ [X] Conduction Band Min : 2.182353 [eV]
+ [X] Valence Band Max : 2.182353 [eV]
+ [X] Filled Bands : 13
+ [X] Metallic Bands : 14 15
+ [X] Empty Bands : 16 40
+
+ [X] === Metallic Characters ===
+ [X] N of el / N of met el : 26.04000 0.05987
+ [X] Average metallic occ. : 0.007483
+
+ [WARNING] [X] Metallic system
+
+ E @ K [1]: [eV]
+ -62.30434 -36.55099 -36.15366 -36.15366 -16.14032 -14.73461 -7.70142 -4.40059
+ -4.400586 -3.750962 -3.243889 -3.243888 -1.944903 1.182340 1.182340 1.474851
+ 1.474851 3.704807 4.078663 4.645308 5.434701 7.110316 7.365938 8.876075
+ 8.93321 8.93321 10.94673 10.94673 11.27871 11.97278 13.63986 14.30919
+ occ @ K [1]
+ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
+ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ E @ K [2]: [eV]
+ -62.26499 -36.52557 -36.47450 -36.23853 -14.65663 -14.15411 -7.30567 -6.23156
+ -5.792487 -4.709828 -3.503264 -3.040492 -2.843191 0.656939 0.704052 1.777693
+ 2.597369 5.500459 5.667933 6.114786 6.784072 7.031659 8.275226 8.797925
+ 10.05273 10.12074 10.76423 11.29689 12.51133 12.77538 13.00459 13.47727
+ occ @ K [2]
+ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
+ 2.00000 2.00000 2.00000 2.00000 2.00000 0.128123E-3 0.641073E-4 0.00000
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ E @ K [3]: [eV]
+ -62.24520 -36.52464 -36.46705 -36.43600 -13.72270 -13.68071 -7.55299 -6.67347
+ -6.087997 -5.377793 -4.838789 -4.024061 -1.718360 0.157659 1.244052 2.119020
+ 3.56663 5.51965 5.64805 7.62776 8.85008 9.52462 9.87129 10.18172
+ 10.28967 10.57103 11.19700 11.19846 11.41320 11.48076 11.94383 12.52655
+ occ @ K [3]
+ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
+ 2.000000 2.000000 2.000000 2.000000 2.000000 0.179409 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+
+ [03] Transferred momenta grid and indexing
+ ==========================================
+
+
+ IBZ Q-points : 3
+ BZ Q-points : 9
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ Q [1] [rlu]: 0.000000 0.000000 0.000000
+ Q [2] [rlu]: 0.000000 0.333333 0.000000
+ Q [3] [rlu]: 0.333333 0.333333 0.000000
+
+ [03.01] X indexes
+ =================
+
+
+ [03.01.01] Sigma indexes
+ ========================
+
+ [WR./SAVE//ndb.kindx]-----------------------------------------------------------
+ Fragmentation : no
+ Polarization last K ( bz) : 9
+ Polarization last K (ibz) : 3
+ QP states : 1 3
+ X grid is uniform : yes
+ Grids (string) : X S
+ Grids (int-vector) : 1 0 0 1
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [04] Timing Overview
+ ====================
+
+ Clock: global
+ io_ATMPROJ_pwscf : 0.0000s CPU
+ io_KB_abinit : 0.0000s CPU
+ io_DIPOLES : 0.0000s CPU
+ io_COL_CUT : 0.0000s CPU
+ io_HF : 0.0000s CPU
+ io_Double_Grid : 0.0001s CPU (2 calls, 0.040 msec avg)
+ io_KB_pwscf : 0.0003s CPU
+ io_QINDX : 0.0058s CPU (3 calls, 1.938 msec avg)
+ bz_samp_indexes : 0.0079s CPU
+ io_WF : 0.0089s CPU
+ io_GROT : 0.0091s CPU (3 calls, 3.026 msec avg)
+
+ [05] Memory Overview
+ ====================
+
+ Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
+ Memory treshold are: 51.20000 [Mb] (basic treshold) 512.0000 [Mb] (SAVEs treshold)
+
+
+ Max memory used : 7.708000 [Mb]
+
+ [06] Game Over & Game summary
+ =============================
+
+ 04/13/2026 at 14:07 yambo @ corvina [start]
+ 04/13/2026 at 14:07 [end]
+
+
+ .-ACKNOWLEDGMENT
+ |
+ | The users of YAMBO have little formal obligations with respect to
+ | the YAMBO group (those specified in the GNU General Public
+ | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
+ | common practice in the scientific literature, to acknowledge the
+ | efforts of people that have made the research possible. In this
+ | spirit, please find below the reference we kindly ask you to use
+ | in order to acknowledge YAMBO
+ |
+ | Many-body perturbation theory calculations using the yambo code
+ | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
+ | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
+ | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
+ | J. Phys.: Condens. Matter 31, 325902 (2019).
+ |
+ | Yambo: An ab initio tool for excited state calculations
+ | A. Marini, C. Hogan, M. Grüning, D. Varsano
+ | Computer Physics Communications 180, 1392 (2009).
+ |
+
+ .-Input file yambo.in
+ | setup # [R] Initialization
+ | Nelectro= 26.04000 # Electrons number
+ | ElecTemp= 0.005001 Ry # Electronic Temperature
+ | BoseTemp= 0.068037 eV # Bosonic Temperature
+ | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+ | K_grids= " X S" # [KPT] Select the grids (X=response, S=sigma, C=collisions, B=bse) [default X S C B]
+ | %QptCoord # [KPT] [iku] Q-points coordinates (compatibility)
+ | %
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/r-02_GW_MPA_HF_and_locXC_gw0_em1d_mpa_el_el_corr b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/r-02_GW_MPA_HF_and_locXC_gw0_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..7532701b9
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/r-02_GW_MPA_HF_and_locXC_gw0_em1d_mpa_el_el_corr
@@ -0,0 +1,596 @@
+
+ : ::: ::: :::: :::: ::::::::: ::::::::
+ :+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+
+ +:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
+ +#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
+ #+# #+# #+# #+# #+# #+# #+# #+# #+#
+ ### ### ### ### ### ######### ########
+
+
+ Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+ Branch is 5.4
+ MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+ http://www.yambo-code.eu
+
+ 04/10/2026 at 13:03 yambo @ corvina
+ ==================================================
+
+ Cores : 1
+ Threads per core : 1
+ Threads total : 1
+ Nodes Computing : 1
+ Nodes IO : 1
+
+ Fragmented WFs : yes
+ CORE databases : .
+ Additional I/O : .
+ Communications : .
+ Input file : yambo.in
+ Report file : ./r-02_GW_MPA_HF_and_locXC_gw0_em1d_mpa_el_el_corr
+ Verbose log/report : no
+ Log files : ./LOG
+
+ Job string : 02_GW_MPA
+ Alt#1 string : R1
+
+ Precision : SINGLE
+
+ [RD./SAVE//ns.db1]--------------------------------------------------------------
+ Bands : 40
+ K-points : 3
+ G-vectors : 56613 [RL space]
+ Components : 7087 [wavefunctions]
+ Symmetries : 24 [spatial+T-reV]
+ Spinor components : 1
+ Spin polarizations : 1
+ Temperature : 0.000000 [eV]
+ Electrons : 26.00000
+ WF G-vectors : 8831
+ Max atoms/species : 2
+ No. of atom species : 2
+ Magnetic symmetries : no
+ - S/N 000547 ---------------------------------------------- v.04.01.05 r.14051 -
+
+ [02] CORE Variables Setup
+ =========================
+
+
+ [02.01] Unit cells
+ ==================
+
+ Cell kind : HCP
+ Atoms in the cell : Mo S
+ number of Mo atoms : 1
+ number of S atoms : 2
+
+ List of atomic coordinates : [cc]
+ Mo1 : -0.293860E-8 3.39321 0.00000
+ S1 : 2.938604 1.696604 2.933500
+ S2 : 2.938604 1.696604 -2.933500
+
+ Alat factors : 5.87721 5.08981 30.00000 [a.u.]
+ Direct lattice volume : 897.4163 [a.u.]
+ Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
+ A[ 1 ]: 1.000000 0.000000 0.000000 [iru]
+ A[ 2 ]: -0.500000 1.000000 0.000000 [iru]
+ A[ 3 ]: 0.000000 0.000000 1.000000 [iru]
+
+ Recip. lattice volume : 0.276405 [a.u.]
+ Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
+ B[ 1 ]: 1.000000 0.500000 0.000000 [iku]
+ B[ 2 ]: 0.000000 1.000000 0.000000 [iku]
+ B[ 3 ]: 0.000000 0.000000 1.000000 [iku]
+
+
+ [02.02] Symmetries
+ ==================
+
+ Inversion symmetry : yes
+ Spatial inversion : no
+ Inversion index : 13
+ K-space Time-reversal : yes
+ Magnetic symmetries : no
+ Time-reversal derived K-space symmetries: 13 24
+ Group table correct : yes
+ Symmetries units : [cc]
+
+ [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 2]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 3]: -0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 4]: -0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 5]: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 6]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 7]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 8]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 9]: -0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 10]: -0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 11]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 12]: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S*13]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*14]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*15]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*16]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*17]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*18]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*19]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*20]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*21]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*22]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*23]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*24]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+
+ [02.03] Reciprocal space
+ ========================
+
+ nG shells : 2835
+ nG charge : 56613
+ nG WFs : 8831
+ nC WFs : 7087
+ G-vecs. in first 80 shells: [ Number ]
+ 1 3 5 7 9 11 17 29 31
+ 43 55 57 69 81 83 95 97 109
+ 121 123 129 141 153 165 177 189 191
+ 203 215 221 233 245 257 259 271 283
+ 295 307 319 331 333 345 357 369 381
+ 383 395 407 419 431 433 445 457 469
+ 481 505 529 541 565 567 591 603 615
+ 639 651 675 687 689 701 725 737 761
+ 773 779 791 803 815 827 829 853
+ ...
+ Shell energy in first 80 shells: [ mHa ]
+ 0.0000 21.9325 87.7299 197.3921 350.9194 548.3115 761.9500 783.8826 789.5685
+ 849.680 959.342 1074.69 1112.87 1310.26 1403.68 1551.52 1776.53 1836.64
+ 2165.63 2193.25 2285.85 2307.78 2373.58 2483.24 2538.48 2636.77 2653.83
+ 2834.16 2955.20 3047.80 3069.73 3075.42 3135.53 3158.27 3245.19 3360.54
+ 3398.72 3415.78 3596.11 3689.53 3706.59 3837.37 3920.22 4062.38 4122.49
+ 4298.76 4451.48 4468.54 4479.10 4824.33 4934.80 4939.68 5060.71 5241.05
+ 5333.65 5355.58 5421.38 5444.12 5531.04 5614.71 5684.57 5696.75 5701.63
+ 5881.96 5992.44 6123.22 6206.07 6338.48 6376.66 6408.34 6584.61 6737.33
+ 6754.39 6857.55 6879.48 6945.28 7054.94 7100.43 7106.12 7110.18
+ ...
+
+ [02.04] K-grid lattice
+ ======================
+
+ Compatible Grid is : 2D
+ Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
+ K_min[ 1 ] : -0.333333 0.000000 0.000000 [rlu]
+ K_min[ 2 ] : 0.000000 0.333333 0.000000 [rlu]
+ Grid dimensions : 3 3
+ K lattice UC volume : 0.030712 [a.u.]
+
+ [02.05] Energies & Occupations
+ ==============================
+
+ [X] === General ===
+ [X] Electronic Temperature : 0.680371E-1 789.537 [eV K]
+ [X] Bosonic Temperature : 0.680371E-1 789.537 [eV K]
+ [X] Finite Temperature mode : yes
+ [X] El. density : 0.19581E+24 [cm-3]
+ [X] Fermi Level : 2.182353 [eV]
+
+ [X] === Gaps and Widths ===
+ [X] Conduction Band Min : 2.182353 [eV]
+ [X] Valence Band Max : 2.182353 [eV]
+ [X] Filled Bands : 13
+ [X] Metallic Bands : 14 15
+ [X] Empty Bands : 16 40
+
+ [X] === Metallic Characters ===
+ [X] N of el / N of met el : 26.04000 0.05987
+ [X] Average metallic occ. : 0.007483
+
+ [WARNING] [X] Metallic system
+
+
+ [03] Transferred momenta grid and indexing
+ ==========================================
+
+ [RD./SAVE//ndb.kindx]-----------------------------------------------------------
+ Fragmentation : no
+ Polarization last K ( bz) : 9
+ Polarization last K (ibz) : 3
+ QP states : 1 3
+ X grid is uniform : yes
+ Grids (string) : X S
+ Grids (int-vector) : 1 0 0 1
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ IBZ Q-points : 3
+ BZ Q-points : 9
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ Q [1] [rlu]: 0.000000 0.000000 0.000000
+ Q [2] [rlu]: 0.000000 0.333333 0.000000
+ Q [3] [rlu]: 0.333333 0.333333 0.000000
+
+ [04] Dipoles
+ ============
+
+
+ [04.01] Setup: observables and procedures
+ =========================================
+
+ [RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
+ Fragmentation : yes
+ - S/N 000547 ---------------------------------------------- v.04.01.05 r.14051 -
+ [WF-Oscillators/G space/Transverse up loader] Normalization (few states) min/max : 0.16385E-11 1.0000
+
+ [WR./02_GW_MPA//ndb.dipoles]----------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ DIP band range : 1 40
+ DIP band range limits : 15 14
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [05] Dynamic Dielectric Matrix (MPA)
+ ====================================
+
+ [WR./02_GW_MPA//ndb.Xmpa]-------------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ Global Gauge : length
+ X matrix size : 11
+ X band range : 1 40
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Field direction : 0.100000E-4 0.00000 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./02_GW_MPA//ndb.dipoles]----------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ DIP band range : 1 40
+ DIP band range limits : 15 14
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 986 3537 100
+
+ [WARNING] The system is a metal but Drude term not included.
+ [WR./02_GW_MPA//ndb.Xmpa_fragment_1]--------------------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 1748 3537 100
+ [WR./02_GW_MPA//ndb.Xmpa_fragment_2]--------------------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 1334 3537 100
+
+ Timing [Min/Max/Average]: 03s/03s/03s
+
+ [06] Local Exchange-Correlation + Non-Local Fock
+ ================================================
+
+ [VXC] Plane waves : 56613
+ [EXS] Plane waves : 56613
+
+ QP @ state[ 1 ] K range: 1 2
+ QP @ state[ 1 ] b range: 13 14
+
+ [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ [xc] LIBXC used to calculate xc functional
+ [WR./02_GW_MPA//ndb.HF_and_locXC]-----------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Fragmentation : no
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ Green`s function wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ Total number of QP states : 4
+ Exchange RL vectors : 56613
+ Exchange summation bands : 15
+ RIM RL components : 0
+ RIM random points : 0
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [xc] E_xc : -12.29498 [Ha]
+ E_xc : -24.58995 [Ry]
+
+ Local XC kind (lXC) : Slater exchange(X)+Perdew & Zunger(C)
+ Non-Local XC kind (nlXC) : Hartree-Fock
+
+ Corrections @ K [1] : [eV]
+ <13|nlXC|13> = -16.00009 0.000000 <13|lXC|13> = -14.90215 0.000000
+ <14|nlXC|14> = -10.63568 0.000000 <14|lXC|14> = -15.36631 0.000000
+
+ Corrections @ K [2] : [eV]
+ <13|nlXC|13> = -16.61327 0.000000 <13|lXC|13> = -15.00879 0.000000
+ <14|nlXC|14> = -10.86720 0.000000 <14|lXC|14> = -15.64322 0.202741E-6
+
+
+ Timing [Min/Max/Average]: 05s/05s/05s
+
+ [07] Dyson equation: Newton solver
+ ==================================
+
+
+ [07.01] G0W0 (W MPA)
+ ====================
+
+ [ GW ] Bands range : 1 40
+ [GW/MPA] G damping [ev]: 0.100000
+
+
+ QP @ state[ 1 ] K range: 1 2
+ QP @ state[ 1 ] b range: 13 14
+
+ [RD./02_GW_MPA//ndb.Xmpa]-------------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ Global Gauge : length
+ X matrix size : 11
+ X band range : 1 40
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Field direction : 0.100000E-4 0.00000 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ [RD./02_GW_MPA//ndb.Xmpa_fragment_1]--------------------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ MPA interpolation solver:PT
+ [RD./02_GW_MPA//ndb.Xmpa_fragment_1]--------------------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./02_GW_MPA//ndb.Xmpa_fragment_2]--------------------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [07.02] QP properties and I/O
+ =============================
+
+ Legend (energies in eV)
+ - B : Band - Eo : bare energy
+ - E : QP energy - Z : Renormalization factor
+ - So : Sc(Eo) - S : Sc(E)
+ - dSp: Sc derivative precision
+
+ - lXC: Local XC (Slater exchange(X)+Perdew & Zunger(C))
+ -nlXC: non-Local XC (Hartree-Fock)
+
+ QP [eV] @ K [1] (iku): 0.000000 0.000000 0.000000
+ B=13 Eo= -1.94 E= -1.32 E-Eo= 0.62 Re(Z)=0.77 Im(Z)=-0.133243E-1 nlXC= -16.0001 lXC= -14.9022 So= 1.90222
+ B=14 Eo= 1.18 E= 2.97 E-Eo= 1.78 Re(Z)=0.77 Im(Z)=-0.150845E-1 nlXC= -10.6357 lXC= -15.3663 So= -2.41652
+
+ QP [eV] @ K [2] (iku): 0.000000 0.333333 0.000000
+ B=13 Eo= -2.84 E= -2.29 E-Eo= 0.55 Re(Z)=0.76 Im(Z)=-0.160534E-1 nlXC= -16.6133 lXC= -15.0088 So= 2.32363
+ B=14 Eo= 0.66 E= 2.53 E-Eo= 1.87 Re(Z)=0.77 Im(Z)= -0.01650 nlXC=-10.86720 lXC=-15.64322 So= -2.33138
+
+ [WR./02_GW_MPA//ndb.QP]---------------------------------------------------------
+ Lattice constants : 5.87721 5.08981 30.00000
+ Coulomb cutoff potential : none
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ Green`s function energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ PPA diel. fun. energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ QP tot states : 4
+ GW solver : Newton
+ GW approximation : MPA
+ MPA number of poles : 0.000000
+ dS/dw steps : 2
+ dS/dw step : 0.100000 ev
+ X G`s : 11 used
+ X G`s : 11 disk
+ X bands : 1 40
+ X poles : 100.0000 o/o
+ X e/h E range : -1.000000 -1.000000 ev
+ X Hxc Kernel : HARTREE
+ X damping range : 0.100000E-3 2.72114 ev
+ X Steps : 16
+ X BZ energy Double Grid : no
+ X Optical Averaged directions : none
+ Sc/G bands : 1 40
+ Sc/G damping : 0.100000 ev
+ Sc/G propagator order : 1
+ Sc bands terminator : no
+ Sx RL components : 56613
+
+ QP @ state[ 1 ] K range : 1 2
+ QP @ state[ 1 ] b range : 13 14
+ GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [08] Timing Overview
+ ====================
+
+ Clock: global
+ GW(REDUX) : 0.0000s CPU
+ HF(REDUX) : 0.0000s CPU
+ GW(mpa)_poles_io : 0.0000s CPU ( 3 calls, 0.001 msec avg)
+ Xo (REDUX) : 0.0000s CPU ( 3 calls, 0.001 msec avg)
+ io_ATMPROJ_pwscf : 0.0000s CPU
+ io_KB_abinit : 0.0000s CPU
+ io_COL_CUT : 0.0000s CPU
+ MATRIX transfer (X_G_finite_q_X_redux_2_1) : 0.0000s CPU (48 calls, 0.001 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_1_1) : 0.0001s CPU (48 calls, 0.001 msec avg)
+ IO_and_Messaging_switch : 0.0001s CPU (21 calls, 0.003 msec avg)
+ io_Double_Grid : 0.0001s CPU ( 2 calls, 0.035 msec avg)
+ PP_uspp_init : 0.0001s CPU ( 6 calls, 0.019 msec avg)
+ X (REDUX) : 0.0001s CPU ( 3 calls, 0.041 msec avg)
+ io_KB_pwscf : 0.0031s CPU ( 5 calls, 0.621 msec avg)
+ io_HF : 0.0055s CPU ( 3 calls, 1.829 msec avg)
+ scatter_Gamp : 0.0090s CPU (15 calls, 0.600 msec avg)
+ SERIAL_lin_system : 0.0092s CPU (48 calls, 0.193 msec avg)
+ LINEAR ALGEBRA : 0.0093s CPU (48 calls, 0.194 msec avg)
+ X (procedure) : 0.0116s CPU ( 3 calls, 3.878 msec avg)
+ io_QINDX : 0.0128s CPU ( 2 calls, 6.378 msec avg)
+ io_QP_and_GF : 0.0129s CPU
+ io_DIPOLES : 0.0241s CPU (14 calls, 1.719 msec avg)
+ GW(mpa)_poles : 0.0272s CPU ( 3 calls, 9.057 msec avg)
+ io_GROT : 0.0299s CPU ( 2 calls, 14.930 msec avg)
+ io_X : 0.0704s CPU (15 calls, 4.697 msec avg)
+ io_fragment : 0.1169s CPU (22 calls, 5.314 msec avg)
+ GW(mpa)_init : 0.1286s CPU
+ io_WF : 0.1661s CPU (25 calls, 6.645 msec avg)
+ DIPOLE_g_space_proj : 0.1770s CPU ( 3 calls, 59.005 msec avg)
+ FFT_setup : 0.2177s CPU ( 5 calls, 43.541 msec avg)
+ XC_potential_driver : 0.4116s CPU ( 2 calls, 205.778 msec avg)
+ XCo_local : 0.4132s CPU
+ DIPOLE_g_space : 0.5286s CPU
+ WF_load_FFT : 0.5738s CPU ( 6 calls, 95.637 msec avg)
+ GW(mpa)_qp_loop : 0.9270s CPU ( 9 calls, 102.997 msec avg)
+ GW(mpa) : 1.0996s CPU
+ Dipoles : 1.5437s CPU
+ Xo (procedure) : 2.9378s CPU ( 3 calls, 0.979 sec avg)
+ HF : 4.3825s CPU
+
+ [09] Memory Overview
+ ====================
+
+ Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
+ Memory treshold are: 51.20000 [Mb] (basic treshold) 512.0000 [Mb] (SAVEs treshold)
+
+
+ Max memory used : 95.97600 [Mb]
+
+ [10] Game Over & Game summary
+ =============================
+
+ 04/10/2026 at 13:03 yambo @ corvina [start]
+ 04/10/2026 at 13:04 [end]
+
+ Timing [Min/Max/Average]: 11s/11s/11s
+ [Time-Profile]: 11s
+
+ .-ACKNOWLEDGMENT
+ |
+ | The users of YAMBO have little formal obligations with respect to
+ | the YAMBO group (those specified in the GNU General Public
+ | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
+ | common practice in the scientific literature, to acknowledge the
+ | efforts of people that have made the research possible. In this
+ | spirit, please find below the reference we kindly ask you to use
+ | in order to acknowledge YAMBO
+ |
+ | Many-body perturbation theory calculations using the yambo code
+ | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
+ | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
+ | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
+ | J. Phys.: Condens. Matter 31, 325902 (2019).
+ |
+ | Yambo: An ab initio tool for excited state calculations
+ | A. Marini, C. Hogan, M. Grüning, D. Varsano
+ | Computer Physics Communications 180, 1392 (2009).
+ |
+
+ .-Input file yambo.in
+ | HF_and_locXC # [R] Hartree-Fock
+ | gw0 # [R] GW approximation
+ | em1d # [R][X] Dynamically Screened Interaction
+ | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+ | el_el_corr # [R] Electron-Electron Correlation
+ | Nelectro= 26.04000 # Electrons number
+ | ElecTemp= 0.005001 Ry # Electronic Temperature
+ | BoseTemp= 0.068037 eV # Bosonic Temperature
+ | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+ | FFTGvecs= 8845 RL # [FFT] Plane-waves
+ | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+ | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+ | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+ | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+ | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+ | EXXRLvcs= 56613 RL # [XX] Exchange RL components
+ | VXCRLvcs= 56613 RL # [XC] XCpotential RL components
+ | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+ | % QpntsRXm
+ | 1 | 3 | # [Xm] Transferred momenta
+ | %
+ | % BndsRnXm
+ | 1 | 40 | # [Xm] Polarization function bands
+ | %
+ | NGsBlkXm= 1 Ry # [Xm] Response block size
+ | % LongDrXm
+ | 0.100000E-4 | 0.00000 | 0.00000 # [Xm] [cc] Electric Field
+ | %
+ | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+ | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+ | % EnRngeXm
+ | 0.00000 | 30.00000 | eV # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+ | %
+ | % ImRngeXm
+ | 27.21138 | 27.21138 | eV # [Xm] Imaginary range
+ | %
+ | % DmRngeXm
+ | 0.100000E-3 | 2.72114 | eV # [Xm] Damping range
+ | %
+ | ETStpsXm= 16 # [Xm] Total Energy steps
+ | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+ | #mpERdb # [Xm] Write to disk MPA poles and residues
+ | % GbndRnge
+ | 1 | 40 | # [GW] G[W] bands range
+ | %
+ | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+ | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+ | %QPkrange # [GW] QP generalized Kpoint/Band indices
+ | 1|2|13|14|
+ | %
+ | %QPerange # [GW] QP generalized Kpoint/Energy indices
+ | 1|3| 0.000000|-1.000000|
+ | %
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/r-02_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/r-02_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..cb6f9860e
--- /dev/null
+++ b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/REFERENCE_gpl/r-02_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
@@ -0,0 +1,779 @@
+
+ ooooo oooo .. ooo ooo ooooooooo. .oooo.
+ `88. .8" .88. `88. .88 `88" `Y8b dP" `Yb
+ `88. .8" .8"88. 888b d"88 88 888 88 88
+ `88.8" .8" `88. 8 Y88. .P 88 88oooo888" 88 88
+ `88" .88ooo888. 8 `888" 88 88 `88b 88 88
+ 88 .8" `88. 8 Y 88 88 .88P `8b d8"
+ o88o88o 888o8 88 o88bood8P" `Ybod8P"
+
+
+ Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+ Branch is 5.4
+ MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+ http://www.yambo-code.eu
+
+ 04/10/2026 at 13:04 yambo @ corvina
+ ==================================================
+
+ Cores : 1
+ Threads per core : 1
+ Threads total : 1
+ Nodes Computing : 1
+ Nodes IO : 1
+
+ Fragmented WFs : yes
+ CORE databases : .
+ Additional I/O : .
+ Communications : .
+ Input file : yambo.in
+ Report file : ./r-02_GW_MPA_slabz_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
+ Verbose log/report : no
+ Log files : ./LOG
+
+ Job string : 02_GW_MPA_slabz_rim_rimw
+ Alt#1 string : R1
+
+ Precision : SINGLE
+
+ [RD./SAVE//ns.db1]--------------------------------------------------------------
+ Bands : 40
+ K-points : 3
+ G-vectors : 56613 [RL space]
+ Components : 7087 [wavefunctions]
+ Symmetries : 24 [spatial+T-reV]
+ Spinor components : 1
+ Spin polarizations : 1
+ Temperature : 0.000000 [eV]
+ Electrons : 26.00000
+ WF G-vectors : 8831
+ Max atoms/species : 2
+ No. of atom species : 2
+ Magnetic symmetries : no
+ - S/N 000547 ---------------------------------------------- v.04.01.05 r.14051 -
+
+ [02] CORE Variables Setup
+ =========================
+
+
+ [02.01] Unit cells
+ ==================
+
+ Cell kind : HCP
+ Atoms in the cell : Mo S
+ number of Mo atoms : 1
+ number of S atoms : 2
+
+ List of atomic coordinates : [cc]
+ Mo1 : -0.293860E-8 3.39321 0.00000
+ S1 : 2.938604 1.696604 2.933500
+ S2 : 2.938604 1.696604 -2.933500
+
+ Alat factors : 5.87721 5.08981 30.00000 [a.u.]
+ Direct lattice volume : 897.4163 [a.u.]
+ Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
+ A[ 1 ]: 1.000000 0.000000 0.000000 [iru]
+ A[ 2 ]: -0.500000 1.000000 0.000000 [iru]
+ A[ 3 ]: 0.000000 0.000000 1.000000 [iru]
+
+ Recip. lattice volume : 0.276405 [a.u.]
+ Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
+ B[ 1 ]: 1.000000 0.500000 0.000000 [iku]
+ B[ 2 ]: 0.000000 1.000000 0.000000 [iku]
+ B[ 3 ]: 0.000000 0.000000 1.000000 [iku]
+
+
+ [02.02] Symmetries
+ ==================
+
+ Inversion symmetry : yes
+ Spatial inversion : no
+ Inversion index : 13
+ K-space Time-reversal : yes
+ Magnetic symmetries : no
+ Time-reversal derived K-space symmetries: 13 24
+ Group table correct : yes
+ Symmetries units : [cc]
+
+ [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 2]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 3]: -0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 4]: -0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 5]: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 6]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 7]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 8]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 9]: -0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 10]: -0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
+ [S 11]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S 12]: 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
+ [S*13]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*14]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*15]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*16]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*17]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*18]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*19]: -1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*20]: 1.000000 -0.000000 -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*21]: 0.500000 0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*22]: 0.500000 -0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 1.000000
+ [S*23]: -0.500000 -0.866025 -0.000000 -0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+ [S*24]: -0.500000 0.866025 -0.000000 0.866025 0.500000 -0.000000 -0.000000 -0.000000 -1.000000
+
+ [02.03] Reciprocal space
+ ========================
+
+ nG shells : 2835
+ nG charge : 56613
+ nG WFs : 8831
+ nC WFs : 7087
+ G-vecs. in first 80 shells: [ Number ]
+ 1 3 5 7 9 11 17 29 31
+ 43 55 57 69 81 83 95 97 109
+ 121 123 129 141 153 165 177 189 191
+ 203 215 221 233 245 257 259 271 283
+ 295 307 319 331 333 345 357 369 381
+ 383 395 407 419 431 433 445 457 469
+ 481 505 529 541 565 567 591 603 615
+ 639 651 675 687 689 701 725 737 761
+ 773 779 791 803 815 827 829 853
+ ...
+ Shell energy in first 80 shells: [ mHa ]
+ 0.0000 21.9325 87.7299 197.3921 350.9194 548.3115 761.9500 783.8826 789.5685
+ 849.680 959.342 1074.69 1112.87 1310.26 1403.68 1551.52 1776.53 1836.64
+ 2165.63 2193.25 2285.85 2307.78 2373.58 2483.24 2538.48 2636.77 2653.83
+ 2834.16 2955.20 3047.80 3069.73 3075.42 3135.53 3158.27 3245.19 3360.54
+ 3398.72 3415.78 3596.11 3689.53 3706.59 3837.37 3920.22 4062.38 4122.49
+ 4298.76 4451.48 4468.54 4479.10 4824.33 4934.80 4939.68 5060.71 5241.05
+ 5333.65 5355.58 5421.38 5444.12 5531.04 5614.71 5684.57 5696.75 5701.63
+ 5881.96 5992.44 6123.22 6206.07 6338.48 6376.66 6408.34 6584.61 6737.33
+ 6754.39 6857.55 6879.48 6945.28 7054.94 7100.43 7106.12 7110.18
+ ...
+
+ [02.04] K-grid lattice
+ ======================
+
+ Compatible Grid is : 2D
+ Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
+ K_min[ 1 ] : -0.333333 0.000000 0.000000 [rlu]
+ K_min[ 2 ] : 0.000000 0.333333 0.000000 [rlu]
+ Grid dimensions : 3 3
+ K lattice UC volume : 0.030712 [a.u.]
+
+ [02.05] Energies & Occupations
+ ==============================
+
+ [X] === General ===
+ [X] Electronic Temperature : 0.680371E-1 789.537 [eV K]
+ [X] Bosonic Temperature : 0.680371E-1 789.537 [eV K]
+ [X] Finite Temperature mode : yes
+ [X] El. density : 0.19581E+24 [cm-3]
+ [X] Fermi Level : 2.182353 [eV]
+
+ [X] === Gaps and Widths ===
+ [X] Conduction Band Min : 2.182353 [eV]
+ [X] Valence Band Max : 2.182353 [eV]
+ [X] Filled Bands : 13
+ [X] Metallic Bands : 14 15
+ [X] Empty Bands : 16 40
+
+ [X] === Metallic Characters ===
+ [X] N of el / N of met el : 26.04000 0.05987
+ [X] Average metallic occ. : 0.007483
+
+ [WARNING] [X] Metallic system
+
+
+ [03] Transferred momenta grid and indexing
+ ==========================================
+
+ [RD./SAVE//ndb.kindx]-----------------------------------------------------------
+ Fragmentation : no
+ Polarization last K ( bz) : 9
+ Polarization last K (ibz) : 3
+ QP states : 1 3
+ X grid is uniform : yes
+ Grids (string) : X S
+ Grids (int-vector) : 1 0 0 1
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ IBZ Q-points : 3
+ BZ Q-points : 9
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ Q [1] [rlu]: 0.000000 0.000000 0.000000
+ Q [2] [rlu]: 0.000000 0.333333 0.000000
+ Q [3] [rlu]: 0.333333 0.333333 0.000000
+
+ [04] Coloumb potential Random Integration (RIM)
+ ===============================================
+
+
+ Performing RIM of v_slab
+
+ [04.01] RIM initialization
+ ==========================
+
+ * Diagonal components only detected *
+
+ 8 x (sBL volume) : 0.245693 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 15997184
+ RL volume : 0.276405 [a.u.]
+ Integrated volume : 0.276453 [a.u.]
+
+
+ [04.02] RIM integrals
+ =====================
+
+ Gamma point sphere radius : 0.096619 [a.u.]
+ Points outside the sphere : 1599579
+ [Int_sBZ(q=0) 1/q^2]*(Vol_sBZ)^(-1/3) =: 7.400028
+ should be <: 7.795600
+ [WR./02_GW_MPA_slabz_rim_rimw//ndb.RIM]-----------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ Coulomb cutoff potential : none
+ Coulombian RL components : 3
+ Coulombian diagonal components : yes
+ RIM random points : 2000000
+ RIM RL volume [a.u.] : 0.276453
+ Real RL volume [a.u.] : 0.276405
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Summary of Coulomb integrals for non-metallic bands |Q|[au] RIM/Bare
+
+ Q [1] 0.100000E-4 0.949257 * Q [2] 0.411488 1.155875
+ Q [3] 0.712718 1.048939
+ Non-periodic chartesian directions : none
+ Optical renormalization : 30.00000 [au]
+ Polarizability dimension : length
+
+
+ Timing [Min/Max/Average]: 02s/02s/02s
+
+ [05] Coloumb potential CutOffslab
+ =================================
+
+ Cut directionsZ
+ Slab Cutoff:Z
+ Symmetry test passed : yes
+
+ [WR./02_GW_MPA_slabz_rim_rimw//ndb.cutoff]--------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ CutOff Geometry : slab z
+ Coulomb cutoff potential : slab z
+ Box sides length [au] : 0.000000 0.000000 0.000000
+ Sphere/Cylinder radius [au] : 0.000000
+ Cylinder length [au] : 0.000000
+ RL components : 8845
+ RL components used in the sum : 56613
+ RIM corrections included : no
+ RIM RL components : 0
+ RIM random points : 0
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [06] Dipoles
+ ============
+
+
+ [06.01] Setup: observables and procedures
+ =========================================
+
+ [RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
+ Fragmentation : yes
+ - S/N 000547 ---------------------------------------------- v.04.01.05 r.14051 -
+ [WF-Oscillators/G space/Transverse up loader] Normalization (few states) min/max : 0.16385E-11 1.0000
+
+ [WR./02_GW_MPA_slabz_rim_rimw//ndb.dipoles]-------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ DIP band range : 1 40
+ DIP band range limits : 15 14
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [07] Dynamic Dielectric Matrix (MPA)
+ ====================================
+
+ [WR./02_GW_MPA_slabz_rim_rimw//ndb.Xmpa]----------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : slab z
+ Fragmentation : yes
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ Global Gauge : length
+ X matrix size : 307
+ X band range : 1 40
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./02_GW_MPA_slabz_rim_rimw//ndb.dipoles]-------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ DIP band range : 1 40
+ DIP band range limits : 15 14
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 986 3537 100
+
+ [WARNING] The system is a metal but Drude term not included.
+ [WR./02_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------
+ Current Q-pt index : 1
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 1748 3537 100
+ [WR./02_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_2]-----------------------------
+ Current Q-pt index : 2
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 1334 3537 100
+
+ Timing [Min/Max/Average]: 10s/10s/10s
+
+ [08] Local Exchange-Correlation + Non-Local Fock
+ ================================================
+
+ [VXC] Plane waves : 56613
+ [EXS] Plane waves : 56613
+
+ QP @ state[ 1 ] K range: 1 2
+ QP @ state[ 1 ] b range: 13 14
+
+ [xc] Functional : Slater exchange(X)+Perdew & Zunger(C)
+ [xc] LIBXC used to calculate xc functional
+ [WR./02_GW_MPA_slabz_rim_rimw//ndb.HF_and_locXC]--------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : slab z
+ Fragmentation : no
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ Green`s function wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ Total number of QP states : 4
+ Exchange RL vectors : 56613
+ Exchange summation bands : 15
+ RIM RL components : 3
+ RIM random points : 2000000
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [xc] E_xc : -12.29498 [Ha]
+ E_xc : -24.58995 [Ry]
+
+ Local XC kind (lXC) : Slater exchange(X)+Perdew & Zunger(C)
+ Non-Local XC kind (nlXC) : Hartree-Fock
+
+ Corrections @ K [1] : [eV]
+ <13|nlXC|13> = -15.62383 0.000000 <13|lXC|13> = -14.90215 0.000000
+ <14|nlXC|14> = -10.68774 0.000000 <14|lXC|14> = -15.36631 0.000000
+
+ Corrections @ K [2] : [eV]
+ <13|nlXC|13> = -16.21688 0.000000 <13|lXC|13> = -15.00879 0.000000
+ <14|nlXC|14> = -10.87980 0.000000 <14|lXC|14> = -15.64322 0.202741E-6
+
+
+ Timing [Min/Max/Average]: 05s/05s/05s
+
+ [09] Dyson equation: Newton solver
+ ==================================
+
+
+ [09.01] RIM-W interpolation
+ ===========================
+
+ metal
+
+ [WARNING] RIM-W works only for 3D or 2D with slab cutoff
+ q_min[ 1 ]: 0.333333 0.000000 0.000000 [rlu]
+ 0.333333 0.166667 0.000000 [iku]
+ q_min[ 2 ]: 0.000000 0.333333 0.000000 [rlu]
+ 0.000000 0.333333 0.000000 [iku]
+ q_min[ 3 ]: 0.000000 0.000000 1.000000 [rlu]
+ 0.000000 0.000000 1.000000 [iku]
+ G-vectors : 3
+ G-vectors loaded: 27
+ Number of interpolated frequencies: 16
+ [RD./02_GW_MPA_slabz_rim_rimw//ndb.Xmpa]----------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : slab z
+ Fragmentation : yes
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ Global Gauge : length
+ X matrix size : 307
+ X band range : 1 40
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Metallic q --> 0 shape of f
+ 2D Thomas-Fermi const =: 0.105727
+
+ [09.02] RIM-W integrals
+ =======================
+
+
+ 8 x (sBL volume) : 0.245693 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 15997184
+ RL volume : 0.276405 [a.u.]
+ Integrated volume : 0.276453 [a.u.]
+
+
+ [09.03] RIM integrals
+ =====================
+
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+
+ Comparison between head Wc = W - v averages: < Wc > [au] RIM-W/RIM
+
+ < -Wc [Q = 1] > 0.958723E-1 0.132166E-3 * < -Wc [Q = 2] > 0.004509 0.004049
+ < -Wc [Q = 3] > 0.869330E-3 0.835707E-3
+
+
+ Comparison between head Wc = W - v averages: < Wc > [au] RIM-W/RIM
+
+ < -Wc [G = 1,G`=0] > 0.958723E-1 0.132166E-3 * < -Wc [G = 2,G`=0] > 0.023511-0.000000
+ < -Wc [G = 3,G`=0] > 0.023511-0.000000
+ [WR./02_GW_MPA_slabz_rim_rimw//ndb.RIM_W]---------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ Coulomb cutoff potential : slab z
+ Screening RL components : 3
+ Screening diagonal only :no
+ RIM random points : 2000000
+ RIM RL volume [a.u.]: 0.276453
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ Interpolation of PPA poles at q=0:no
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [09.03.01] G0W0 (W MPA)
+ =======================
+
+ [ GW ] Bands range : 1 40
+ [GW/MPA] G damping [ev]: 0.100000
+
+
+ QP @ state[ 1 ] K range: 1 2
+ QP @ state[ 1 ] b range: 13 14
+
+ [RD./02_GW_MPA_slabz_rim_rimw//ndb.Xmpa]----------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 3 9 3 9
+ RL vectors : 8845 [WF]
+ Coulomb cutoff potential : slab z
+ Fragmentation : yes
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ Global Gauge : length
+ X matrix size : 307
+ X band range : 1 40
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 8845
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ [RD./02_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------
+ Current Q-pt index : 1
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ MPA interpolation solver:PT
+ [RD./02_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------
+ Current Q-pt index : 1
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./02_GW_MPA_slabz_rim_rimw//ndb.Xmpa_fragment_2]-----------------------------
+ Current Q-pt index : 2
+ X energy range : 0.00000 30.00000 eV
+ X damping range : 0.100000E-3 2.72114 eV
+ Number of frequencies : 16
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [09.03.02] QP properties and I/O
+ ================================
+
+ Legend (energies in eV)
+ - B : Band - Eo : bare energy
+ - E : QP energy - Z : Renormalization factor
+ - So : Sc(Eo) - S : Sc(E)
+ - dSp: Sc derivative precision
+
+ - lXC: Local XC (Slater exchange(X)+Perdew & Zunger(C))
+ -nlXC: non-Local XC (Hartree-Fock)
+
+ QP [eV] @ K [1] (iku): 0.000000 0.000000 0.000000
+ B=13 Eo= -1.94 E= -1.27 E-Eo= 0.68 Re(Z)=0.34 Im(Z)= -0.15869 nlXC=-15.62383 lXC=-14.90215 So= 2.64032
+ B=14 Eo= 1.18 E= 1.53 E-Eo= 0.35 Re(Z)=0.29 Im(Z)= -0.19551 nlXC=-10.68774 lXC=-15.36631 So= -3.35651
+
+ QP [eV] @ K [2] (iku): 0.000000 0.333333 0.000000
+ B=13 Eo= -2.84 E= -2.13 E-Eo= 0.71 Re(Z)=0.33 Im(Z)= -0.15838 nlXC=-16.21688 lXC=-15.00879 So= 3.29213
+ B=14 Eo= 0.66 E= 1.02 E-Eo= 0.37 Re(Z)=0.29 Im(Z)= -0.19409 nlXC=-10.87980 lXC=-15.64322 So= -3.35678
+
+ [WR./02_GW_MPA_slabz_rim_rimw//ndb.QP]------------------------------------------
+ Lattice constants : 5.87721 5.08981 30.00000
+ Coulomb cutoff potential : slab z
+ Electronic Temperature : 789.5367 [K]
+ Bosonic Temperature : 789.5367 [K]
+ Green`s function energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ PPA diel. fun. energies : Slater exchange(X)+Perdew & Zunger(C)
+ wavefunctions : Slater exchange(X)+Perdew & Zunger(C)
+ QP tot states : 4
+ GW solver : Newton
+ GW approximation : MPA
+ MPA number of poles : 0.000000
+ RIM G`s : 3
+ RIM random pts : 2000000
+ dS/dw steps : 2
+ dS/dw step : 0.100000 ev
+ X G`s : 307 used
+ X G`s : 307 disk
+ X bands : 1 40
+ X poles : 100.0000 o/o
+ X e/h E range : -1.000000 -1.000000 ev
+ X Hxc Kernel : HARTREE
+ X damping range : 0.100000E-3 2.72114 ev
+ X Steps : 16
+ X BZ energy Double Grid : no
+ X Optical Averaged directions : none
+ Sc/G bands : 1 40
+ Sc/G damping : 0.100000 ev
+ Sc/G propagator order : 1
+ Sc bands terminator : no
+ Sx RL components : 56613
+
+ QP @ state[ 1 ] K range : 1 2
+ QP @ state[ 1 ] b range : 13 14
+ GF energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ GF WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs energies kind : Slater exchange(X)+Perdew & Zunger(C)
+ Xs WF`s kind : Slater exchange(X)+Perdew & Zunger(C)
+ - S/N 000547 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Timing [Min/Max/Average]: 03m-44s/03m-44s/03m-44s
+
+ [10] Timing Overview
+ ====================
+
+ Clock: global
+ HF(REDUX) : 0.0000s CPU
+ GW(REDUX) : 0.0000s CPU
+ Xo (REDUX) : 0.0000s CPU ( 3 calls, 0.001 msec avg)
+ GW(mpa)_poles_io : 0.0000s CPU ( 3 calls, 0.001 msec avg)
+ io_ATMPROJ_pwscf : 0.0000s CPU
+ io_KB_abinit : 0.0000s CPU
+ IO_and_Messaging_switch : 0.0001s CPU (21 calls, 0.003 msec avg)
+ io_Double_Grid : 0.0001s CPU ( 2 calls, 0.042 msec avg)
+ PP_uspp_init : 0.0001s CPU ( 6 calls, 0.019 msec avg)
+ io_COL_CUT : 0.0040s CPU ( 4 calls, 1.011 msec avg)
+ io_KB_pwscf : 0.0042s CPU ( 5 calls, 0.836 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_1_1) : 0.0043s CPU (48 calls, 0.089 msec avg)
+ Coulomb Cutoff : 0.0052s CPU
+ MATRIX transfer (X_G_finite_q_X_redux_2_1) : 0.0057s CPU (48 calls, 0.119 msec avg)
+ X (REDUX) : 0.0058s CPU ( 3 calls, 1.946 msec avg)
+ scatter_Gamp : 0.0124s CPU (15 calls, 0.824 msec avg)
+ io_QINDX : 0.0139s CPU ( 2 calls, 6.927 msec avg)
+ io_QP_and_GF : 0.0147s CPU
+ io_HF : 0.0251s CPU ( 3 calls, 8.355 msec avg)
+ io_DIPOLES : 0.0257s CPU (14 calls, 1.834 msec avg)
+ RIM-W-coeff : 0.0316s CPU
+ io_GROT : 0.0316s CPU ( 2 calls, 15.820 msec avg)
+ GW(mpa)_init : 0.1392s CPU
+ io_X : 0.1498s CPU (19 calls, 7.883 msec avg)
+ io_fragment : 0.1535s CPU (25 calls, 6.140 msec avg)
+ io_WF : 0.1648s CPU (25 calls, 6.592 msec avg)
+ DIPOLE_g_space_proj : 0.1919s CPU ( 3 calls, 63.980 msec avg)
+ FFT_setup : 0.2169s CPU ( 5 calls, 43.386 msec avg)
+ XC_potential_driver : 0.4092s CPU ( 2 calls, 204.605 msec avg)
+ XCo_local : 0.4109s CPU
+ SERIAL_lin_system : 0.4463s CPU (48 calls, 9.298 msec avg)
+ LINEAR ALGEBRA : 0.4464s CPU (48 calls, 9.300 msec avg)
+ DIPOLE_g_space : 0.5515s CPU
+ X (procedure) : 0.5704s CPU ( 3 calls, 190.127 msec avg)
+ WF_load_FFT : 0.5753s CPU ( 6 calls, 95.889 msec avg)
+ Dipoles : 1.5675s CPU
+ RIM : 2.1557s CPU
+ HF : 4.3883s CPU
+ Xo (procedure) : 9.5205s CPU ( 3 calls, 3.174 sec avg)
+ GW(mpa)_poles : 15.9236s CPU ( 3 calls, 5.308 sec avg)
+ RIM-W : 94.0248s CPU
+ GW(mpa)_qp_loop : 113.7966s CPU ( 9 calls, 12.644 sec avg)
+ GW(mpa) : 129.9580s CPU
+
+ [11] Memory Overview
+ ====================
+
+ Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
+ Memory treshold are: 51.20000 [Mb] (basic treshold) 512.0000 [Mb] (SAVEs treshold)
+
+
+ Not deallocated components:
+
+ vslab : 93.75000 [Mb] Host ([09.03] RIM integrals)
+
+ Max memory used : 186.1020 [Mb]
+
+ [12] Game Over & Game summary
+ =============================
+
+ 04/10/2026 at 13:04 yambo @ corvina [start]
+ 04/10/2026 at 13:08 [end]
+
+ Timing [Min/Max/Average]: 04m-03s/04m-03s/04m-03s
+ [Time-Profile]: 04m-03s
+
+ .-ACKNOWLEDGMENT
+ |
+ | The users of YAMBO have little formal obligations with respect to
+ | the YAMBO group (those specified in the GNU General Public
+ | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
+ | common practice in the scientific literature, to acknowledge the
+ | efforts of people that have made the research possible. In this
+ | spirit, please find below the reference we kindly ask you to use
+ | in order to acknowledge YAMBO
+ |
+ | Many-body perturbation theory calculations using the yambo code
+ | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
+ | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
+ | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
+ | J. Phys.: Condens. Matter 31, 325902 (2019).
+ |
+ | Yambo: An ab initio tool for excited state calculations
+ | A. Marini, C. Hogan, M. Grüning, D. Varsano
+ | Computer Physics Communications 180, 1392 (2009).
+ |
+
+ .-Input file yambo.in
+ | HF_and_locXC # [R] Hartree-Fock
+ | gw0 # [R] GW approximation
+ | dyson # [R] Dyson Equation solver
+ | rim_cut # [R] Coulomb potential
+ | rim_w # [R] Screened coulomb potential
+ | em1d # [R][X] Dynamically Screened Interaction
+ | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+ | el_el_corr # [R] Electron-Electron Correlation
+ | Nelectro= 26.04000 # Electrons number
+ | ElecTemp= 0.005001 Ry # Electronic Temperature
+ | BoseTemp= 0.068037 eV # Bosonic Temperature
+ | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+ | FFTGvecs= 8845 RL # [FFT] Plane-waves
+ | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+ | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+ | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+ | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+ | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+ | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+ | RandGvec= 3 RL # [RIM] Coulomb interaction RS components
+ | RandGvecW= 3 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+ | rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+ | CUTGeo= "slab z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+ | % CUTBox
+ | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+ | %
+ | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+ | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+ | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+ | EXXRLvcs= 56613 RL # [XX] Exchange RL components
+ | VXCRLvcs= 56613 RL # [XC] XCpotential RL components
+ | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+ | % QpntsRXm
+ | 1 | 3 | # [Xm] Transferred momenta
+ | %
+ | % BndsRnXm
+ | 1 | 40 | # [Xm] Polarization function bands
+ | %
+ | NGsBlkXm= 307 RL # [Xm] Response block size
+ | % LongDrXm
+ | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+ | %
+ | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+ | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+ | % EnRngeXm
+ | 0.00000 | 30.00000 | eV # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+ | %
+ | % ImRngeXm
+ | 27.21138 | 27.21138 | eV # [Xm] Imaginary range
+ | %
+ | % DmRngeXm
+ | 0.100000E-3 | 2.72114 | eV # [Xm] Damping range
+ | %
+ | ETStpsXm= 16 # [Xm] Total Energy steps
+ | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+ | #mpERdb # [Xm] Write to disk MPA poles and residues
+ | % GbndRnge
+ | 1 | 40 | # [GW] G[W] bands range
+ | %
+ | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+ | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+ | %QPkrange # [GW] QP generalized Kpoint/Band indices
+ | 1|2|13|14|
+ | %
+ | %QPerange # [GW] QP generalized Kpoint/Energy indices
+ | 1|3| 0.000000|-1.000000|
+ | %
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/SAVE/.empty b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/SAVE/.empty
new file mode 100644
index 000000000..e69de29bb
diff --git a/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/SAVE_converted/.empty b/TESTS/MAIN/MoS2/pwscf/OPTICS/Without-SOC-sp1_doped/SAVE_converted/.empty
new file mode 100644
index 000000000..e69de29bb
diff --git a/TESTS/MAIN/Na_bulk/DFT/Na_ONCV_PBE-1.2.upf b/TESTS/MAIN/Na_bulk/DFT/Na_ONCV_PBE-1.2.upf
new file mode 100644
index 000000000..94f2a2b72
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/DFT/Na_ONCV_PBE-1.2.upf
@@ -0,0 +1,1230 @@
+
+
+
+ Na_ONCV_PBE-1.2.upf
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full discription of the
+ input data below.
+
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+
+ Copyright 2015 The Regents of the University of California
+
+ This work is licensed under the Creative Commons Attribution-ShareAlike
+ 4.0 International License. To view a copy of this license, visit
+ http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
+ Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
+
+ This pseudopotential is part of the Schlipf-Gygi norm-conserving
+ pseudopotential library. Its construction parameters were tuned to
+ reproduce materials of a training set with very high accuracy and
+ should be suitable as a general purpose pseudopotential to treat a
+ variety of different compounds. For details of the construction and
+ testing of the pseudopotential please refer to:
+
+ M. Schlipf and F. Gygi, Computer Physics Communications (2015)
+ DOI: 10.1016/j.cpc.2015.05.011
+ http://dx.doi.org/10.1016/j.cpc.2015.05.011
+ http://www.quantum-simulation.org
+
+ We kindly ask that you include this reference in all publications
+ associated to this pseudopotential.
+
+
+
+# ATOM AND REFERENCE CONFIGURATION
+# atsym z nc nv iexc psfile
+ Na 11.00 1 3 4 upf
+#
+# n l f energy (Ha)
+ 1 0 2.00
+ 2 0 2.00
+ 2 1 6.00
+ 3 0 1.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+ 1
+#
+# l, rc, ep, ncon, nbas, qcut
+ 0 1.46091 -2.08564 5 8 11.34970
+ 1 2.29870 -1.05371 5 8 6.70750
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+ 4 5 1.31220 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+ 0 2 1.98480
+ 1 2 1.02640
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+ 0 0.00000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+ -5.00 3.00 0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+ 6.00 0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+ 0
+# nvcnf
+# n l f
+
+
+
+
+
+
+
+
+ 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
+ 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
+ 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+ 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+ 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+ 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+ 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+ 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+ 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+ 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+ 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+ 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+ 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+ 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+ 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+ 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+ 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+ 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+ 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+ 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
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+
diff --git a/TESTS/MAIN/Na_bulk/DFT/nscf.in b/TESTS/MAIN/Na_bulk/DFT/nscf.in
new file mode 100644
index 000000000..816feda35
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/DFT/nscf.in
@@ -0,0 +1,47 @@
+ &CONTROL
+ calculation = 'nscf',
+ restart_mode = 'from_scratch',
+ verbosity = 'default',
+ prefix = 'Na',
+ pseudo_dir = '/scratch/gsesti/pseudo', !../../../../pseudo'
+ outdir = '.'
+ wf_collect=.true.
+ tstress=.true.
+ tprnfor=.true.
+ /
+ &SYSTEM
+ ibrav = 3,
+ celldm(1) = 7.991,
+ celldm(2) = 7.991,
+ celldm(3) = 7.991,
+ nat = 1,
+ ntyp = 1,
+ nbnd = 20,
+ ecutwfc = 50.0,
+ occupations='smearing', smearing='fd', degauss=0.005,
+ force_symmorphic=.true.
+ /
+ &ELECTRONS
+ electron_maxstep = 200,
+ mixing_mode = 'plain',
+ conv_thr = 1.0d-8
+ diagonalization='davidson'
+ diago_thr_init= 5e-6,
+ diago_full_acc=.true.
+ /
+# &IONS
+# ion_dynamics = 'damp',
+# ion_damping = 0.2,
+# ion_velocities = 'zero',
+# ion_nstepe = 10
+# /
+# &CELL
+# cell_dynamics='bfgs',
+# cell_dofree=ibrav
+# /
+ATOMIC_SPECIES
+Na 22.9898 Na_ONCV_PBE-1.2.upf
+ATOMIC_POSITIONS crystal
+ Na 0.000000 0.000000 0.000000
+K_POINTS (automatic)
+6 6 6 0 0 0
diff --git a/TESTS/MAIN/Na_bulk/DFT/nscf.out b/TESTS/MAIN/Na_bulk/DFT/nscf.out
new file mode 100644
index 000000000..76494078b
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/DFT/nscf.out
@@ -0,0 +1,275 @@
+
+ Program PWSCF v.7.5 starts on 9Apr2026 at 9:20:18
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 4 processor cores
+ Number of MPI processes: 1
+ Threads/MPI process: 4
+
+ MPI processes distributed on 1 nodes
+ 64845 MiB available memory on the printing compute node when the environment starts
+
+ Waiting for input...
+ Reading input from standard input
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ Atomic positions and unit cell read from directory:
+ ./Na.save/
+
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 713 713 219 12113 12113 2093
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 3
+ lattice parameter (alat) = 7.9910 a.u.
+ unit-cell volume = 255.1370 (a.u.)^3
+ number of atoms/cell = 1
+ number of atomic types = 1
+ number of electrons = 9.00
+ number of Kohn-Sham states= 20
+ kinetic-energy cutoff = 50.0000 Ry
+ charge density cutoff = 200.0000 Ry
+ Exchange-correlation= PBE
+ ( 1 4 3 4 0 0 0)
+
+ celldm(1)= 7.991000 celldm(2)= 7.991000 celldm(3)= 7.991000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 0.500000 0.500000 0.500000 )
+ a(2) = ( -0.500000 0.500000 0.500000 )
+ a(3) = ( -0.500000 -0.500000 0.500000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.000000 1.000000 )
+ b(2) = ( -1.000000 1.000000 0.000000 )
+ b(3) = ( 0.000000 -1.000000 1.000000 )
+
+
+ PseudoPot. # 1 for Na read from file:
+ /scratch/gsesti/pseudo/Na_ONCV_PBE-1.2.upf
+ MD5 check sum: 425b17ce8ead78efa4860b7b3310c7e3
+ Pseudo is Norm-conserving, Zval = 9.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ Na 9.00 22.98980 Na( 1.00)
+
+ 48 Sym. Ops., with inversion, found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
+
+ number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0050
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
+ k( 2) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.1111111
+ k( 3) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.1111111
+ k( 4) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0555556
+ k( 5) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.2222222
+ k( 6) = ( -0.1666667 0.6666667 -0.5000000), wk = 0.4444444
+ k( 7) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0740741
+ k( 8) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556
+ k( 9) = ( 0.0000000 -0.1666667 0.5000000), wk = 0.2222222
+ k( 10) = ( 0.0000000 0.6666667 -0.3333333), wk = 0.1111111
+ k( 11) = ( -0.1666667 0.8333333 -0.3333333), wk = 0.2222222
+ k( 12) = ( 0.6666667 -0.6666667 0.3333333), wk = 0.0740741
+ k( 13) = ( 0.5000000 -0.5000000 0.3333333), wk = 0.1111111
+ k( 14) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0555556
+ k( 15) = ( 0.0000000 0.8333333 -0.1666667), wk = 0.1111111
+ k( 16) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0092593
+
+ Dense grid: 12113 G-vectors FFT dimensions: ( 32, 32, 32)
+
+ Estimated max dynamical RAM per process > 6.80 MB
+
+ The potential is recalculated from file :
+ ./Na.save/charge-density
+
+ Starting wfcs are random
+
+ Band Structure Calculation
+ Davidson diagonalization with overlap
+
+ ethr = 5.00E-06, avg # of iterations = 13.6
+
+ total cpu time spent up to now is 2.7 secs
+
+ End of band structure calculation
+
+ k = 0.0000 0.0000 0.0000 ( 1505 PWs) bands (ev):
+
+ -51.1721 -23.1119 -23.1119 -23.1119 -1.3974 13.5009 13.5009 13.5009
+ 14.4676 14.4676 14.9772 14.9772 14.9772 15.3112 15.3112 15.3112
+ 21.3313 28.9519 28.9519 31.6954
+
+ k = 0.0000-0.1667 0.1667 ( 1511 PWs) bands (ev):
+
+ -51.1718 -23.1202 -23.1147 -23.1119 -0.9172 9.8172 11.8086 12.2899
+ 12.6449 13.4958 15.4808 15.5442 17.3514 17.6000 17.7889 19.7049
+ 22.8604 25.5623 26.8359 31.4715
+
+ k = 0.0000-0.3333 0.3333 ( 1511 PWs) bands (ev):
+
+ -51.1709 -23.1367 -23.1203 -23.1118 0.4987 5.9440 10.4518 11.2202
+ 11.3960 12.4995 16.6359 16.8248 20.8319 20.8439 21.7463 21.9853
+ 22.8412 25.2778 27.7063 30.8957
+
+ k = 0.0000 0.5000-0.5000 ( 1524 PWs) bands (ev):
+
+ -51.1707 -23.1449 -23.1231 -23.1118 2.5849 3.0385 9.9933 10.8580
+ 10.9808 12.0791 17.8925 19.1114 19.1824 19.5180 24.0192 26.2585
+ 26.6735 27.0319 27.2348 27.5832
+
+ k =-0.1667-0.1667 0.3333 ( 1531 PWs) bands (ev):
+
+ -51.1715 -23.1314 -23.1181 -23.1138 0.0307 7.8035 8.4821 10.9871
+ 13.1094 13.9925 16.2164 16.3225 18.6026 19.1096 21.2064 22.7630
+ 23.9237 25.1238 26.4154 28.9400
+
+ k =-0.1667 0.6667-0.5000 ( 1533 PWs) bands (ev):
+
+ -51.1708 -23.1407 -23.1247 -23.1144 1.8754 4.6098 7.3373 10.1504
+ 12.6430 14.9857 15.7616 18.1293 20.2280 21.2115 22.6056 23.4678
+ 26.0432 26.5998 28.0561 29.0423
+
+ k =-0.3333 0.6667-0.3333 ( 1538 PWs) bands (ev):
+
+ -51.1707 -23.1346 -23.1346 -23.1160 3.8775 3.8775 4.8224 9.7113
+ 14.4551 14.4551 15.7813 19.8112 19.8112 21.3557 24.3078 24.3078
+ 25.3087 25.3087 26.1756 28.7666
+
+ k = 0.0000 0.0000 0.3333 ( 1513 PWs) bands (ev):
+
+ -51.1714 -23.1216 -23.1176 -23.1176 -0.4411 9.9626 9.9626 10.0626
+ 11.8549 14.4251 15.9433 15.9433 16.7912 20.4743 20.4743 21.2203
+ 21.6011 24.3971 29.8386 32.1942
+
+ k = 0.0000-0.1667 0.5000 ( 1512 PWs) bands (ev):
+
+ -51.1705 -23.1352 -23.1234 -23.1182 0.9628 6.3549 8.7133 9.5269
+ 12.0315 13.8125 15.0717 17.2758 19.1030 20.7196 22.8117 24.3432
+ 25.8427 27.3456 28.6374 29.7263
+
+ k = 0.0000 0.6667-0.3333 ( 1522 PWs) bands (ev):
+
+ -51.1703 -23.1426 -23.1263 -23.1179 3.0151 3.5043 8.2960 9.1280
+ 13.4271 13.5760 14.0215 15.6914 22.8322 23.8123 23.8395 24.8606
+ 25.8099 26.9420 29.1057 29.7945
+
+ k =-0.1667 0.8333-0.3333 ( 1522 PWs) bands (ev):
+
+ -51.1701 -23.1386 -23.1313 -23.1205 2.7720 5.1814 5.9422 10.4710
+ 11.3897 13.3556 14.1330 18.6543 19.3156 23.7000 24.4632 26.1916
+ 27.3504 28.3671 29.5925 29.8124
+
+ k = 0.6667-0.6667 0.3333 ( 1520 PWs) bands (ev):
+
+ -51.1708 -23.1379 -23.1192 -23.1192 1.4217 6.4851 6.4851 7.8733
+ 16.7131 16.7131 17.3231 17.3231 17.7785 19.5406 22.6358 22.6358
+ 23.1723 27.8470 27.8471 28.6231
+
+ k = 0.5000-0.5000 0.3333 ( 1526 PWs) bands (ev):
+
+ -51.1706 -23.1363 -23.1267 -23.1197 3.4449 3.9123 6.0471 7.1512
+ 16.7238 16.9911 18.6439 19.8086 19.8789 20.1595 22.0852 22.1985
+ 22.7861 23.3299 25.1023 27.8003
+
+ k = 0.0000 0.0000 0.6667 ( 1525 PWs) bands (ev):
+
+ -51.1700 -23.1336 -23.1296 -23.1296 2.3321 7.2697 7.4817 7.4817
+ 9.1451 13.3913 17.1869 18.2596 18.2596 20.6510 27.3904 27.3904
+ 28.2890 29.3555 29.5949 29.5949
+
+ k = 0.0000 0.8333-0.1667 ( 1532 PWs) bands (ev):
+
+ -51.1697 -23.1381 -23.1327 -23.1299 4.3117 4.8160 7.0715 7.6197
+ 9.5916 11.1856 17.2407 18.5989 21.6124 23.6105 24.0762 24.2942
+ 27.8376 30.1452 30.8701 31.0938
+
+ k = 0.0000 0.0000-1.0000 ( 1464 PWs) bands (ev):
+
+ -51.1682 -23.1359 -23.1359 -23.1359 6.3380 6.3380 6.6638 6.6638
+ 6.6638 9.3808 21.1834 21.1834 21.1834 22.5071 23.7953 23.7953
+ 23.7953 27.2776 34.0866 34.0866
+
+ the Fermi energy is 1.8583 ev
+ (compare with: 1.8583 eV, computed in scf)
+
+ Writing all to output data dir ./Na.save/ :
+ XML data file, pseudopotentials, collected wavefunctions
+
+ init_run : 0.52s CPU 0.31s WALL ( 1 calls)
+ electrons : 8.83s CPU 2.32s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
+ potinit : 0.03s CPU 0.01s WALL ( 1 calls)
+ hinit0 : 0.49s CPU 0.30s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 8.83s CPU 2.32s WALL ( 1 calls)
+ v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.02s CPU 0.00s WALL ( 16 calls)
+ cegterg : 7.45s CPU 1.89s WALL ( 16 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.83s CPU 0.20s WALL ( 234 calls)
+ h_psi : 6.82s CPU 1.81s WALL ( 250 calls)
+ g_psi : 0.08s CPU 0.02s WALL ( 218 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.08s CPU 0.03s WALL ( 250 calls)
+ vloc_psi : 6.63s CPU 1.75s WALL ( 250 calls)
+ 0.00s GPU ( 250 calls)
+ add_vuspsi : 0.08s CPU 0.02s WALL ( 250 calls)
+
+ General routines
+ calbec : 0.08s CPU 0.02s WALL ( 250 calls)
+ fft : 0.48s CPU 0.29s WALL ( 10 calls)
+ fftw : 5.16s CPU 1.39s WALL ( 6784 calls)
+ davcio : 0.01s CPU 0.00s WALL ( 32 calls)
+
+ Parallel routines
+
+ PWSCF : 9.48s CPU 2.69s WALL
+
+
+ This run was terminated on: 9:20:21 9Apr2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/TESTS/MAIN/Na_bulk/DFT/scf.in b/TESTS/MAIN/Na_bulk/DFT/scf.in
new file mode 100644
index 000000000..1d323a7e7
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/DFT/scf.in
@@ -0,0 +1,47 @@
+ &CONTROL
+ calculation = 'scf',
+ restart_mode = 'from_scratch',
+ verbosity = 'default',
+ prefix = 'Na',
+ pseudo_dir = '/scratch/gsesti/pseudo',
+ outdir = '.'
+ wf_collect=.true.
+ tstress=.true.
+ tprnfor=.true.
+ /
+ &SYSTEM
+ ibrav = 3,
+ celldm(1) = 7.991,
+ celldm(2) = 7.991,
+ celldm(3) = 7.991,
+ nat = 1,
+ ntyp = 1,
+ nbnd = 10,
+ ecutwfc = 50.0,
+ occupations='smearing', smearing='fd', degauss=0.005,
+ force_symmorphic=.true.
+ /
+ &ELECTRONS
+ electron_maxstep = 200,
+ mixing_mode = 'plain',
+ conv_thr = 1.0d-8
+ diagonalization='davidson'
+ diago_thr_init= 5e-6,
+ diago_full_acc=.true.
+ /
+# &IONS
+# ion_dynamics = 'damp',
+# ion_damping = 0.2,
+# ion_velocities = 'zero',
+# ion_nstepe = 10
+# /
+# &CELL
+# cell_dynamics='bfgs',
+# cell_dofree=ibrav
+# /
+ATOMIC_SPECIES
+Na 22.9898 Na_ONCV_PBE-1.2.upf
+ATOMIC_POSITIONS crystal
+ Na 0.000000 0.000000 0.000000
+K_POINTS (automatic)
+6 6 6 0 0 0
diff --git a/TESTS/MAIN/Na_bulk/DFT/scf.out b/TESTS/MAIN/Na_bulk/DFT/scf.out
new file mode 100644
index 000000000..5be58c74b
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/DFT/scf.out
@@ -0,0 +1,340 @@
+
+ Program PWSCF v.7.5 starts on 9Apr2026 at 9:20:12
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 4 processor cores
+ Number of MPI processes: 1
+ Threads/MPI process: 4
+
+ MPI processes distributed on 1 nodes
+ 64849 MiB available memory on the printing compute node when the environment starts
+
+ Waiting for input...
+ Reading input from standard input
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 713 713 219 12113 12113 2093
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 3
+ lattice parameter (alat) = 7.9910 a.u.
+ unit-cell volume = 255.1370 (a.u.)^3
+ number of atoms/cell = 1
+ number of atomic types = 1
+ number of electrons = 9.00
+ number of Kohn-Sham states= 10
+ kinetic-energy cutoff = 50.0000 Ry
+ charge density cutoff = 200.0000 Ry
+ scf convergence threshold = 1.0E-08
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= PBE
+ ( 1 4 3 4 0 0 0)
+
+ celldm(1)= 7.991000 celldm(2)= 7.991000 celldm(3)= 7.991000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 0.500000 0.500000 0.500000 )
+ a(2) = ( -0.500000 0.500000 0.500000 )
+ a(3) = ( -0.500000 -0.500000 0.500000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.000000 1.000000 )
+ b(2) = ( -1.000000 1.000000 0.000000 )
+ b(3) = ( 0.000000 -1.000000 1.000000 )
+
+
+ PseudoPot. # 1 for Na read from file:
+ /scratch/gsesti/pseudo/Na_ONCV_PBE-1.2.upf
+ MD5 check sum: 425b17ce8ead78efa4860b7b3310c7e3
+ Pseudo is Norm-conserving, Zval = 9.0
+ Generated using ONCVPSP code by D. R. Hamann
+ Using radial grid of 602 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ Na 9.00 22.98980 Na( 1.00)
+
+ 48 Sym. Ops., with inversion, found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 Na tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
+
+ number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0050
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
+ k( 2) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.1111111
+ k( 3) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.1111111
+ k( 4) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0555556
+ k( 5) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.2222222
+ k( 6) = ( -0.1666667 0.6666667 -0.5000000), wk = 0.4444444
+ k( 7) = ( -0.3333333 0.6666667 -0.3333333), wk = 0.0740741
+ k( 8) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556
+ k( 9) = ( 0.0000000 -0.1666667 0.5000000), wk = 0.2222222
+ k( 10) = ( 0.0000000 0.6666667 -0.3333333), wk = 0.1111111
+ k( 11) = ( -0.1666667 0.8333333 -0.3333333), wk = 0.2222222
+ k( 12) = ( 0.6666667 -0.6666667 0.3333333), wk = 0.0740741
+ k( 13) = ( 0.5000000 -0.5000000 0.3333333), wk = 0.1111111
+ k( 14) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0555556
+ k( 15) = ( 0.0000000 0.8333333 -0.1666667), wk = 0.1111111
+ k( 16) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0092593
+
+ Dense grid: 12113 G-vectors FFT dimensions: ( 32, 32, 32)
+
+ Estimated max dynamical RAM per process > 12.70 MB
+
+ Initial potential from superposition of free atoms
+
+ starting charge 8.8633, renormalised to 9.0000
+ Starting wfcs are random
+
+ total cpu time spent up to now is 0.7 secs
+
+ per-process dynamical memory: 17.8 Mb
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 50.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ c_bands: 1 eigenvalues not converged
+ ethr = 5.00E-06, avg # of iterations = 13.9
+
+ total cpu time spent up to now is 1.7 secs
+
+ total energy = -85.19052402 Ry
+ estimated scf accuracy < 0.02121761 Ry
+
+ iteration # 2 ecut= 50.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.36E-04, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 2.0 secs
+
+ total energy = -85.19499762 Ry
+ estimated scf accuracy < 0.00065402 Ry
+
+ iteration # 3 ecut= 50.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 7.27E-06, avg # of iterations = 2.2
+
+ total cpu time spent up to now is 2.3 secs
+
+ total energy = -85.19501248 Ry
+ estimated scf accuracy < 0.00004293 Ry
+
+ iteration # 4 ecut= 50.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 4.77E-07, avg # of iterations = 2.3
+
+ total cpu time spent up to now is 2.5 secs
+
+ total energy = -85.19501477 Ry
+ estimated scf accuracy < 0.00000069 Ry
+
+ iteration # 5 ecut= 50.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 7.70E-09, avg # of iterations = 4.0
+
+ total cpu time spent up to now is 2.9 secs
+
+ total energy = -85.19501494 Ry
+ estimated scf accuracy < 0.00000006 Ry
+
+ iteration # 6 ecut= 50.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 7.16E-10, avg # of iterations = 3.2
+
+ total cpu time spent up to now is 3.2 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 1505 PWs) bands (ev):
+
+ -51.1720 -23.1118 -23.1118 -23.1118 -1.3974 13.5009 13.5009 13.5009
+ 14.4675 14.4675
+
+ k = 0.0000-0.1667 0.1667 ( 1511 PWs) bands (ev):
+
+ -51.1717 -23.1201 -23.1146 -23.1118 -0.9172 9.8172 11.8086 12.2899
+ 12.6449 13.4958
+
+ k = 0.0000-0.3333 0.3333 ( 1511 PWs) bands (ev):
+
+ -51.1708 -23.1366 -23.1203 -23.1118 0.4987 5.9440 10.4518 11.2202
+ 11.3960 12.4995
+
+ k = 0.0000 0.5000-0.5000 ( 1524 PWs) bands (ev):
+
+ -51.1706 -23.1448 -23.1231 -23.1117 2.5849 3.0385 9.9933 10.8580
+ 10.9808 12.0791
+
+ k =-0.1667-0.1667 0.3333 ( 1531 PWs) bands (ev):
+
+ -51.1714 -23.1314 -23.1181 -23.1137 0.0308 7.8035 8.4821 10.9871
+ 13.1094 13.9925
+
+ k =-0.1667 0.6667-0.5000 ( 1533 PWs) bands (ev):
+
+ -51.1707 -23.1406 -23.1246 -23.1144 1.8754 4.6099 7.3373 10.1505
+ 12.6430 14.9857
+
+ k =-0.3333 0.6667-0.3333 ( 1538 PWs) bands (ev):
+
+ -51.1706 -23.1345 -23.1345 -23.1160 3.8776 3.8776 4.8224 9.7114
+ 14.4551 14.4551
+
+ k = 0.0000 0.0000 0.3333 ( 1513 PWs) bands (ev):
+
+ -51.1713 -23.1216 -23.1175 -23.1175 -0.4411 9.9626 9.9626 10.0626
+ 11.8549 14.4252
+
+ k = 0.0000-0.1667 0.5000 ( 1512 PWs) bands (ev):
+
+ -51.1704 -23.1352 -23.1234 -23.1181 0.9629 6.3549 8.7133 9.5268
+ 12.0315 13.8125
+
+ k = 0.0000 0.6667-0.3333 ( 1522 PWs) bands (ev):
+
+ -51.1702 -23.1426 -23.1263 -23.1178 3.0151 3.5043 8.2960 9.1280
+ 13.4272 13.5760
+
+ k =-0.1667 0.8333-0.3333 ( 1522 PWs) bands (ev):
+
+ -51.1700 -23.1385 -23.1312 -23.1204 2.7720 5.1815 5.9422 10.4711
+ 11.3897 13.3556
+
+ k = 0.6667-0.6667 0.3333 ( 1520 PWs) bands (ev):
+
+ -51.1707 -23.1378 -23.1191 -23.1191 1.4217 6.4851 6.4851 7.8734
+ 16.7132 16.7132
+
+ k = 0.5000-0.5000 0.3333 ( 1526 PWs) bands (ev):
+
+ -51.1706 -23.1362 -23.1266 -23.1197 3.4449 3.9123 6.0471 7.1512
+ 16.7238 16.9911
+
+ k = 0.0000 0.0000 0.6667 ( 1525 PWs) bands (ev):
+
+ -51.1699 -23.1335 -23.1296 -23.1296 2.3321 7.2697 7.4817 7.4817
+ 9.1451 13.3913
+
+ k = 0.0000 0.8333-0.1667 ( 1532 PWs) bands (ev):
+
+ -51.1697 -23.1381 -23.1326 -23.1299 4.3117 4.8160 7.0715 7.6197
+ 9.5916 11.1856
+
+ k = 0.0000 0.0000-1.0000 ( 1464 PWs) bands (ev):
+
+ -51.1681 -23.1358 -23.1358 -23.1358 6.3380 6.3380 6.6639 6.6639
+ 6.6639 9.3808
+
+ the Fermi energy is 1.8583 ev
+
+! total energy = -85.19501495 Ry
+ estimated scf accuracy < 5.0E-11 Ry
+ smearing contrib. (-TS) = -0.00152970 Ry
+ internal energy E=F+TS = -85.19348525 Ry
+
+ The total energy is F=E-TS. E is the sum of the following terms:
+ one-electron contribution = -70.14767075 Ry
+ hartree contribution = 34.36940868 Ry
+ xc contribution = -12.52648459 Ry
+ ewald contribution = -36.88873860 Ry
+
+ convergence has been achieved in 6 iterations
+
+ Forces acting on atoms (cartesian axes, Ry/au):
+
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+
+ Total force = 0.000000 Total SCF correction = 0.000000
+
+
+ Computing stress (Cartesian axis) and pressure
+
+ total stress (Ry/bohr**3) (kbar) P= -2.95
+ -0.00002005 -0.00000000 0.00000000 -2.95 -0.00 0.00
+ -0.00000000 -0.00002005 -0.00000000 -0.00 -2.95 -0.00
+ 0.00000000 -0.00000000 -0.00002005 0.00 -0.00 -2.95
+
+
+ Writing all to output data dir ./Na.save/ :
+ XML data file, charge density, pseudopotentials, collected wavefunctions
+
+ init_run : 1.52s CPU 0.64s WALL ( 1 calls)
+ electrons : 9.88s CPU 2.52s WALL ( 1 calls)
+ forces : 0.05s CPU 0.01s WALL ( 1 calls)
+ stress : 0.13s CPU 0.08s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.96s CPU 0.31s WALL ( 1 calls)
+ potinit : 0.06s CPU 0.02s WALL ( 1 calls)
+ hinit0 : 0.48s CPU 0.30s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 8.71s CPU 2.22s WALL ( 6 calls)
+ sum_band : 1.01s CPU 0.26s WALL ( 6 calls)
+ v_of_rho : 0.15s CPU 0.04s WALL ( 7 calls)
+ mix_rho : 0.03s CPU 0.01s WALL ( 6 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.24s CPU 0.06s WALL ( 240 calls)
+ cegterg : 8.47s CPU 2.16s WALL ( 96 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.60s CPU 0.14s WALL ( 539 calls)
+ h_psi : 7.59s CPU 2.01s WALL ( 555 calls)
+ g_psi : 0.10s CPU 0.02s WALL ( 443 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.14s CPU 0.04s WALL ( 555 calls)
+ vloc_psi : 7.26s CPU 1.92s WALL ( 555 calls)
+ 0.00s GPU ( 555 calls)
+ add_vuspsi : 0.13s CPU 0.04s WALL ( 555 calls)
+
+ General routines
+ calbec : 0.17s CPU 0.06s WALL ( 827 calls)
+ fft : 0.51s CPU 0.29s WALL ( 77 calls)
+ ffts : 0.00s CPU 0.00s WALL ( 6 calls)
+ fftw : 6.15s CPU 1.64s WALL ( 8894 calls)
+
+ Parallel routines
+
+ PWSCF : 11.61s CPU 3.28s WALL
+
+
+ This run was terminated on: 9:20:15 9Apr2026
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/INPUTS/01_input b/TESTS/MAIN/Na_bulk/GW-OPTICS/INPUTS/01_input
new file mode 100644
index 000000000..80d6262fe
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/INPUTS/01_input
@@ -0,0 +1,17 @@
+#
+# ____ ____ _ ____ ____ ______ ___
+# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
+# \ \ / / / _ \ | \/ | | |_) | / .-. \
+# \ \/ / / ___ \ | |\ /| | | __". | | | |
+# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
+# |______||____| |____||_____||_____||_______/ `.___."
+#
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+setup # [R] Initialization
+ElecTemp= 0.005 Ry # Electronic Temperature
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/INPUTS/02_GW_MPA_rim b/TESTS/MAIN/Na_bulk/GW-OPTICS/INPUTS/02_GW_MPA_rim
new file mode 100644
index 000000000..7cc5ae8e0
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/INPUTS/02_GW_MPA_rim
@@ -0,0 +1,68 @@
+#
+# ____ ____ _ ____ ____ ______ ___
+# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
+# \ \ / / / _ \ | \/ | | |_) | / .-. \
+# \ \/ / / ___ \ | |\ /| | | __". | | | |
+# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
+# |______||____| |____||_____||_____||_______/ `.___."
+#
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+HF_and_locXC # [R] Hartree-Fock
+gw0 # [R] GW approximation
+mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+el_el_corr # [R] Electron-Electron Correlation
+dyson # [R] Dyson Equation solver
+rim_cut # [R] Coulomb potential
+em1d # [R][X] Dynamically Screened Interaction
+#DegFix # Force the code to impose the energy levels to respect their degeneracy
+RandQpts=2000000 # [RIM] Number of random q-points in the BZ
+RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+% CUTBox
+ 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+%
+CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
+EXXRLvcs= 12113 RL # [XX] Exchange RL components
+VXCRLvcs= 12113 RL # [XC] XCpotential RL components
+Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+% QpntsRXm
+ 1 | 16 | # [Xm] Transferred momenta
+%
+% BndsRnXm
+ 1 | 20 | # [Xm] Polarization function bands
+%
+NGsBlkXm= 1 Ry # [Xm] Response block size
+% LongDrXm
+ 1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
+%
+EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+% EnRngeXm
+ 0.00000 | 4.0000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+%
+% ImRngeXm
+ 1.00000 | 1.0000 | Ha # [Xm] Imaginary range
+%
+% DmRngeXm
+ 0.100E-2 | 0.1000 | Ha # [Xm] Damping range
+%
+ETStpsXm= 16 # [Xm] Total Energy steps
+IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+#mpERdb # [Xm] Write to disk MPA poles and residues
+% GbndRnge
+ 1 | 20 | # [GW] G[W] bands range
+%
+GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+%QPkrange # [GW] QP generalized Kpoint/Band indices
+1|1|5|5|
+11|12|5|5|
+%
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/INPUTS/02_GW_MPA_rim_rimw b/TESTS/MAIN/Na_bulk/GW-OPTICS/INPUTS/02_GW_MPA_rim_rimw
new file mode 100644
index 000000000..5068e4a1c
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/INPUTS/02_GW_MPA_rim_rimw
@@ -0,0 +1,71 @@
+# __ __ ______ __ __ _______ ______
+# | \ / \ / \ | \ / \| \ / \
+# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\
+# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$
+# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$
+# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$
+# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$
+# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$
+# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+HF_and_locXC # [R] Hartree-Fock
+gw0 # [R] GW approximation
+mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+el_el_corr # [R] Electron-Electron Correlation
+dyson # [R] Dyson Equation solver
+rim_cut # [R] Coulomb potential
+rim_w # [R] Screened coulomb potential
+em1d # [R][X] Dynamically Screened Interaction
+#DegFix # Force the code to impose the energy levels to respect their degeneracy
+RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+RandGvecW= 1 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+% CUTBox
+ 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+%
+CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
+EXXRLvcs= 12113 RL # [XX] Exchange RL components
+VXCRLvcs= 12113 RL # [XC] XCpotential RL components
+Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+% QpntsRXm
+ 1 | 16 | # [Xm] Transferred momenta
+%
+% BndsRnXm
+ 1 | 20 | # [Xm] Polarization function bands
+%
+NGsBlkXm= 1 Ry # [Xm] Response block size
+% LongDrXm
+ 1.000000 | 1.000000 | 0.000000 | # [Xm] [cc] Electric Field
+%
+EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+% EnRngeXm
+ 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+%
+% ImRngeXm
+ 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+%
+% DmRngeXm
+ 0.100000E-2 | 0.100000 | Ha # [Xm] Damping range
+%
+ETStpsXm= 16 # [Xm] Total Energy steps
+IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+#mpERdb # [Xm] Write to disk MPA poles and residues
+% GbndRnge
+ 1 | 20 | # [GW] G[W] bands range
+%
+GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+%QPkrange # [GW] QP generalized Kpoint/Band indices
+1|1|5|5|
+11|12|5|5|
+%
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/l-01_input_setup b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/l-01_input_setup
new file mode 100644
index 000000000..c1a498be7
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/l-01_input_setup
@@ -0,0 +1,24 @@
+
+
+
+_| _| _|_| _| _| _|_|_| _|_|
+ _| _| _| _| _|_| _|_| _| _| _| _|
+ _| _|_|_|_| _| _| _| _|_|_| _| _|
+ _| _| _| _| _| _| _| _| _|
+ _| _| _| _| _| _|_|_| _|_|
+
+
+
+ <---> [01] MPI/OPENMP structure, Files & I/O Directories
+ <---> [02] CORE Variables Setup
+ <---> [02.01] Unit cells
+ <---> [02.02] Symmetries
+ <---> [02.03] Reciprocal space
+ <---> [02.04] K-grid lattice
+ <---> Grid dimensions : 6 6 6
+ <---> [02.05] Energies & Occupations
+ <---> [WARNING] [X] Metallic system
+ <---> [03] Transferred momenta grid and indexing
+ <---> [04] Timing Overview
+ <---> [05] Memory Overview
+ <---> [06] Game Over & Game summary
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/l-02_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/l-02_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..bb3f32fa3
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/l-02_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
@@ -0,0 +1,134 @@
+
+
+ __ __ ____ ___ ___ ____ ___
+ | | |/ | | | \ / \
+ | | | o | _ _ | o ) |
+ | ~ | | \_/ | | O |
+ |___, | _ | | | O | |
+ | | | | | | | |
+ |____/|__|__|___|___|_____|\___/
+
+
+ <---> [01] MPI/OPENMP structure, Files & I/O Directories
+ <---> [02] CORE Variables Setup
+ <---> [02.01] Unit cells
+ <---> [02.02] Symmetries
+ <---> [02.03] Reciprocal space
+ <---> [02.04] K-grid lattice
+ <---> Grid dimensions : 6 6 6
+ <---> [02.05] Energies & Occupations
+ <---> [WARNING] [X] Metallic system
+ <---> [03] Transferred momenta grid and indexing
+ <---> [04] Coloumb potential Random Integration (RIM)
+ <---> [04.01] RIM initialization
+ <---> Random points | | [000%] --(E) --(X)
+ <02s> Random points |########################################| [100%] --(E) --(X)
+ <02s> [04.02] RIM integrals
+ <02s> Momenta loop | | [000%] --(E) --(X)
+ <02s> Momenta loop |########################################| [100%] --(E) --(X)
+ <02s> [05] Dipoles
+ <02s> [05.01] Setup: observables and procedures
+ <03s> [DIP] Database not correct or missing. To be computed
+ <03s> [x,Vnl] computed using 8 projectors
+ <03s> R V P [g-space] | | [000%] --(E) --(X)
+ <04s> R V P [g-space] |########################################| [100%] --(E) --(X)
+ <04s> [06] Dynamic Dielectric Matrix (MPA)
+ <04s> [LA] SERIAL linear algebra
+ <04s> [FFT-X] Mesh size: 18 18 18
+ <04s> [X-CG] R(p) Tot o/o(of R): 889 15549 100
+ <04s> [WARNING] The system is a metal but Drude term not included.
+ <04s> Xo@q[1] | | [000%] --(E) --(X)
+ <04s> Xo@q[1] |########################################| [100%] --(E) --(X)
+ <04s> X@q[1] | | [000%] --(E) --(X)
+ <04s> X@q[1] |########################################| [100%] --(E) --(X)
+ <04s> [X-CG] R(p) Tot o/o(of R): 3874 15560 100
+ <04s> Xo@q[2] | | [000%] --(E) --(X)
+ <06s> Xo@q[2] |########################################| [100%] 02s(E) 02s(X)
+ <06s> X@q[2] | | [000%] --(E) --(X)
+ <06s> X@q[2] |########################################| [100%] --(E) --(X)
+ <06s> [X-CG] R(p) Tot o/o(of R): 3577 15578 100
+ <06s> Xo@q[3] | | [000%] --(E) --(X)
+ <09s> Xo@q[3] |########################################| [100%] 02s(E) 02s(X)
+ <09s> X@q[3] | | [000%] --(E) --(X)
+ <09s> X@q[3] |########################################| [100%] --(E) --(X)
+ <09s> [X-CG] R(p) Tot o/o(of R): 2478 15584 100
+ <09s> Xo@q[4] | | [000%] --(E) --(X)
+ <11s> Xo@q[4] |########################################| [100%] 02s(E) 02s(X)
+ <11s> X@q[4] | | [000%] --(E) --(X)
+ <11s> X@q[4] |########################################| [100%] --(E) --(X)
+ <11s> [X-CG] R(p) Tot o/o(of R): 5198 15574 100
+ <11s> Xo@q[5] | | [000%] --(E) --(X)
+ <13s> Xo@q[5] |########################################| [100%] 02s(E) 02s(X)
+ <13s> X@q[5] | | [000%] --(E) --(X)
+ <13s> X@q[5] |########################################| [100%] --(E) --(X)
+ <13s> [X-CG] R(p) Tot o/o(of R): 6188 15581 100
+ <13s> Xo@q[6] | | [000%] --(E) --(X)
+ <16s> Xo@q[6] |########################################| [100%] 02s(E) 02s(X)
+ <16s> X@q[6] | | [000%] --(E) --(X)
+ <16s> X@q[6] |########################################| [100%] --(E) --(X)
+ <16s> [X-CG] R(p) Tot o/o(of R): 2838 15584 100
+ <16s> Xo@q[7] | | [000%] --(E) --(X)
+ <18s> Xo@q[7] |########################################| [100%] 02s(E) 02s(X)
+ <18s> X@q[7] | | [000%] --(E) --(X)
+ <18s> X@q[7] |########################################| [100%] --(E) --(X)
+ <18s> [X-CG] R(p) Tot o/o(of R): 2587 15570 100
+ <18s> Xo@q[8] | | [000%] --(E) --(X)
+ <20s> Xo@q[8] |########################################| [100%] 02s(E) 02s(X)
+ <20s> X@q[8] | | [000%] --(E) --(X)
+ <20s> X@q[8] |########################################| [100%] --(E) --(X)
+ <20s> [X-CG] R(p) Tot o/o(of R): 4989 15582 100
+ <20s> Xo@q[9] | | [000%] --(E) --(X)
+ <23s> Xo@q[9] |########################################| [100%] 02s(E) 02s(X)
+ <23s> X@q[9] | | [000%] --(E) --(X)
+ <23s> X@q[9] |########################################| [100%] --(E) --(X)
+ <23s> [X-CG] R(p) Tot o/o(of R): 3579 15588 100
+ <23s> Xo@q[10] | | [000%] --(E) --(X)
+ <25s> Xo@q[10] |########################################| [100%] 02s(E) 02s(X)
+ <25s> X@q[10] | | [000%] --(E) --(X)
+ <25s> X@q[10] |########################################| [100%] --(E) --(X)
+ <25s> [X-CG] R(p) Tot o/o(of R): 5205 15590 100
+ <25s> Xo@q[11] | | [000%] --(E) --(X)
+ <28s> Xo@q[11] |########################################| [100%] 02s(E) 02s(X)
+ <28s> X@q[11] | | [000%] --(E) --(X)
+ <28s> X@q[11] |########################################| [100%] --(E) --(X)
+ <28s> [X-CG] R(p) Tot o/o(of R): 2850 15580 100
+ <28s> Xo@q[12] | | [000%] --(E) --(X)
+ <30s> Xo@q[12] |########################################| [100%] 02s(E) 02s(X)
+ <30s> X@q[12] | | [000%] --(E) --(X)
+ <30s> X@q[12] |########################################| [100%] --(E) --(X)
+ <30s> [X-CG] R(p) Tot o/o(of R): 3502 15580 100
+ <30s> Xo@q[13] | | [000%] --(E) --(X)
+ <32s> Xo@q[13] |########################################| [100%] 02s(E) 02s(X)
+ <32s> X@q[13] | | [000%] --(E) --(X)
+ <32s> X@q[13] |########################################| [100%] --(E) --(X)
+ <32s> [X-CG] R(p) Tot o/o(of R): 2581 15595 100
+ <32s> Xo@q[14] | | [000%] --(E) --(X)
+ <34s> Xo@q[14] |########################################| [100%] 02s(E) 02s(X)
+ <34s> X@q[14] | | [000%] --(E) --(X)
+ <34s> X@q[14] |########################################| [100%] --(E) --(X)
+ <34s> [X-CG] R(p) Tot o/o(of R): 3873 15600 100
+ <34s> Xo@q[15] | | [000%] --(E) --(X)
+ <37s> Xo@q[15] |########################################| [100%] 02s(E) 02s(X)
+ <37s> X@q[15] | | [000%] --(E) --(X)
+ <37s> X@q[15] |########################################| [100%] --(E) --(X)
+ <37s> [X-CG] R(p) Tot o/o(of R): 898 15612 100
+ <37s> Xo@q[16] | | [000%] --(E) --(X)
+ <39s> Xo@q[16] |########################################| [100%] --(E) --(X)
+ <39s> X@q[16] | | [000%] --(E) --(X)
+ <39s> X@q[16] |########################################| [100%] --(E) --(X)
+ <39s> [07] Local Exchange-Correlation + Non-Local Fock
+ <39s> [FFT-HF/Rho] Mesh size: 35 35 35
+ <39s> EXS | | [000%] --(E) --(X)
+ <42s> EXS |########################################| [100%] 02s(E) 02s(X)
+ <42s> [xc] Functional : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ <42s> [xc] LIBXC used to calculate xc functional
+ <42s> [08] Dyson equation: Newton solver
+ <42s> [08.01] G0W0 (W MPA)
+ <42s> [FFT-GW] Mesh size: 18 18 18
+ <42s> G0W0 (W MPA) | | [000%] --(E) --(X)
+ <47s> G0W0 (W MPA) |########################################| [100%] 04s(E) 04s(X)
+ <47s> [08.02] QP properties and I/O
+ <47s> [09] Timing Overview
+ <47s> [10] Memory Overview
+ <47s> [11] Game Over & Game summary
+ <47s> [TIMING] [Time-Profile]: 47s
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/l-02_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/l-02_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..7d2e65c78
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/l-02_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
@@ -0,0 +1,148 @@
+
+
+ ___ __ _____ __ __ _____ _____
+| Y || _ || Y || _ \ | _ |
+| | ||. | ||. ||. | / |. | |
+ \_ _/ |. _ ||.\_/ ||. _ \ |. | |
+ |: | |: | ||: | ||: | \|: | |
+ |::| |:.|:.||:.|:.||::. /|::. |
+ `--" `-- --"`-- --"`-----" `-----"
+
+
+ <---> [01] MPI/OPENMP structure, Files & I/O Directories
+ <---> [02] CORE Variables Setup
+ <---> [02.01] Unit cells
+ <---> [02.02] Symmetries
+ <---> [02.03] Reciprocal space
+ <---> [02.04] K-grid lattice
+ <---> Grid dimensions : 6 6 6
+ <---> [02.05] Energies & Occupations
+ <---> [WARNING] [X] Metallic system
+ <---> [03] Transferred momenta grid and indexing
+ <---> [04] Coloumb potential Random Integration (RIM)
+ <---> [04.01] RIM initialization
+ <---> Random points | | [000%] --(E) --(X)
+ <---> Random points |########################################| [100%] --(E) --(X)
+ <---> [04.02] RIM integrals
+ <---> Momenta loop | | [000%] --(E) --(X)
+ <02s> Momenta loop |########################################| [100%] --(E) --(X)
+ <02s> [05] Dipoles
+ <02s> [05.01] Setup: observables and procedures
+ <03s> [DIP] Database not correct or missing. To be computed
+ <03s> [x,Vnl] computed using 8 projectors
+ <03s> R V P [g-space] | | [000%] --(E) --(X)
+ <03s> R V P [g-space] |########################################| [100%] --(E) --(X)
+ <03s> [06] Dynamic Dielectric Matrix (MPA)
+ <03s> [LA] SERIAL linear algebra
+ <03s> [FFT-X] Mesh size: 18 18 18
+ <03s> [X-CG] R(p) Tot o/o(of R): 889 15549 100
+ <03s> [WARNING] The system is a metal but Drude term not included.
+ <03s> Xo@q[1] | | [000%] --(E) --(X)
+ <04s> Xo@q[1] |########################################| [100%] --(E) --(X)
+ <04s> X@q[1] | | [000%] --(E) --(X)
+ <04s> X@q[1] |########################################| [100%] --(E) --(X)
+ <04s> [X-CG] R(p) Tot o/o(of R): 3874 15560 100
+ <04s> Xo@q[2] | | [000%] --(E) --(X)
+ <06s> Xo@q[2] |########################################| [100%] 02s(E) 02s(X)
+ <06s> X@q[2] | | [000%] --(E) --(X)
+ <06s> X@q[2] |########################################| [100%] --(E) --(X)
+ <06s> [X-CG] R(p) Tot o/o(of R): 3577 15578 100
+ <06s> Xo@q[3] | | [000%] --(E) --(X)
+ <08s> Xo@q[3] |########################################| [100%] 02s(E) 02s(X)
+ <08s> X@q[3] | | [000%] --(E) --(X)
+ <08s> X@q[3] |########################################| [100%] --(E) --(X)
+ <08s> [X-CG] R(p) Tot o/o(of R): 2478 15584 100
+ <08s> Xo@q[4] | | [000%] --(E) --(X)
+ <11s> Xo@q[4] |########################################| [100%] 02s(E) 02s(X)
+ <11s> X@q[4] | | [000%] --(E) --(X)
+ <11s> X@q[4] |########################################| [100%] --(E) --(X)
+ <11s> [X-CG] R(p) Tot o/o(of R): 5198 15574 100
+ <11s> Xo@q[5] | | [000%] --(E) --(X)
+ <13s> Xo@q[5] |########################################| [100%] 02s(E) 02s(X)
+ <13s> X@q[5] | | [000%] --(E) --(X)
+ <13s> X@q[5] |########################################| [100%] --(E) --(X)
+ <13s> [X-CG] R(p) Tot o/o(of R): 6188 15581 100
+ <13s> Xo@q[6] | | [000%] --(E) --(X)
+ <16s> Xo@q[6] |########################################| [100%] 02s(E) 02s(X)
+ <16s> X@q[6] | | [000%] --(E) --(X)
+ <16s> X@q[6] |########################################| [100%] --(E) --(X)
+ <16s> [X-CG] R(p) Tot o/o(of R): 2838 15584 100
+ <16s> Xo@q[7] | | [000%] --(E) --(X)
+ <18s> Xo@q[7] |########################################| [100%] 02s(E) 02s(X)
+ <18s> X@q[7] | | [000%] --(E) --(X)
+ <18s> X@q[7] |########################################| [100%] --(E) --(X)
+ <18s> [X-CG] R(p) Tot o/o(of R): 2587 15570 100
+ <18s> Xo@q[8] | | [000%] --(E) --(X)
+ <20s> Xo@q[8] |########################################| [100%] 02s(E) 02s(X)
+ <20s> X@q[8] | | [000%] --(E) --(X)
+ <20s> X@q[8] |########################################| [100%] --(E) --(X)
+ <20s> [X-CG] R(p) Tot o/o(of R): 4989 15582 100
+ <20s> Xo@q[9] | | [000%] --(E) --(X)
+ <22s> Xo@q[9] |########################################| [100%] 02s(E) 02s(X)
+ <22s> X@q[9] | | [000%] --(E) --(X)
+ <22s> X@q[9] |########################################| [100%] --(E) --(X)
+ <22s> [X-CG] R(p) Tot o/o(of R): 3579 15588 100
+ <22s> Xo@q[10] | | [000%] --(E) --(X)
+ <25s> Xo@q[10] |########################################| [100%] 02s(E) 02s(X)
+ <25s> X@q[10] | | [000%] --(E) --(X)
+ <25s> X@q[10] |########################################| [100%] --(E) --(X)
+ <25s> [X-CG] R(p) Tot o/o(of R): 5205 15590 100
+ <25s> Xo@q[11] | | [000%] --(E) --(X)
+ <27s> Xo@q[11] |########################################| [100%] 02s(E) 02s(X)
+ <27s> X@q[11] | | [000%] --(E) --(X)
+ <27s> X@q[11] |########################################| [100%] --(E) --(X)
+ <27s> [X-CG] R(p) Tot o/o(of R): 2850 15580 100
+ <27s> Xo@q[12] | | [000%] --(E) --(X)
+ <29s> Xo@q[12] |########################################| [100%] 02s(E) 02s(X)
+ <29s> X@q[12] | | [000%] --(E) --(X)
+ <29s> X@q[12] |########################################| [100%] --(E) --(X)
+ <29s> [X-CG] R(p) Tot o/o(of R): 3502 15580 100
+ <29s> Xo@q[13] | | [000%] --(E) --(X)
+ <32s> Xo@q[13] |########################################| [100%] 02s(E) 02s(X)
+ <32s> X@q[13] | | [000%] --(E) --(X)
+ <32s> X@q[13] |########################################| [100%] --(E) --(X)
+ <32s> [X-CG] R(p) Tot o/o(of R): 2581 15595 100
+ <32s> Xo@q[14] | | [000%] --(E) --(X)
+ <34s> Xo@q[14] |########################################| [100%] 02s(E) 02s(X)
+ <34s> X@q[14] | | [000%] --(E) --(X)
+ <34s> X@q[14] |########################################| [100%] --(E) --(X)
+ <34s> [X-CG] R(p) Tot o/o(of R): 3873 15600 100
+ <34s> Xo@q[15] | | [000%] --(E) --(X)
+ <36s> Xo@q[15] |########################################| [100%] 02s(E) 02s(X)
+ <36s> X@q[15] | | [000%] --(E) --(X)
+ <36s> X@q[15] |########################################| [100%] --(E) --(X)
+ <36s> [X-CG] R(p) Tot o/o(of R): 898 15612 100
+ <36s> Xo@q[16] | | [000%] --(E) --(X)
+ <38s> Xo@q[16] |########################################| [100%] --(E) --(X)
+ <38s> X@q[16] | | [000%] --(E) --(X)
+ <38s> X@q[16] |########################################| [100%] --(E) --(X)
+ <38s> [07] Local Exchange-Correlation + Non-Local Fock
+ <38s> [FFT-HF/Rho] Mesh size: 35 35 35
+ <38s> EXS | | [000%] --(E) --(X)
+ <41s> EXS |########################################| [100%] 02s(E) 02s(X)
+ <41s> [xc] Functional : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ <41s> [xc] LIBXC used to calculate xc functional
+ <42s> [08] Dyson equation: Newton solver
+ <42s> [08.01] RIM-W interpolation
+ <42s> [WARNING] RIM-W works only for 3D or 2D with slab cutoff
+ <42s> [08.02] RIM-W integrals
+ <42s> Random points | | [000%] --(E) --(X)
+ <43s> Random points |########################################| [100%] --(E) --(X)
+ <43s> [08.03] RIM integrals
+ <43s> Momenta loop | | [000%] --(E) --(X)
+ <53s> Momenta loop |## | [006%] 09s(E) 02m-30s(X)
+ <59s> Momenta loop |############ | [031%] 16s(E) 51s(X)
+ <01m-04s> Momenta loop |#################### | [050%] 21s(E) 42s(X)
+ <01m-11s> Momenta loop |############################## | [075%] 27s(E) 36s(X)
+ <01m-16s> Momenta loop |##################################### | [093%] 32s(E) 34s(X)
+ <01m-18s> Momenta loop |########################################| [100%] 34s(E) 34s(X)
+ <01m-18s> [08.03.01] G0W0 (W MPA)
+ <01m-18s> [FFT-GW] Mesh size: 18 18 18
+ <01m-18s> G0W0 (W MPA) | | [000%] --(E) --(X)
+ <01m-23s> G0W0 (W MPA) |########################################| [100%] 04s(E) 04s(X)
+ <01m-23s> [08.03.02] QP properties and I/O
+ <01m-23s> [MEMORY] 234.3750 [Mb] Host :vslab ([08.03] RIM integrals)
+ <01m-23s> [09] Timing Overview
+ <01m-23s> [10] Memory Overview
+ <01m-23s> [11] Game Over & Game summary
+ <01m-23s> [TIMING] [Time-Profile]: 01m-23s
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.ndb.HF_and_locXC b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.ndb.HF_and_locXC
new file mode 100644
index 000000000..9498c1889
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.ndb.HF_and_locXC
@@ -0,0 +1,12 @@
+ -0.331456
+ 0
+ -0.1267373
+ 0
+ -0.2270082
+ 0
+ -0.2252387
+ 0
+ -0.2306846
+ -4.656613E-10
+ -0.2306545
+ -2.910383E-11
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.ndb.QP b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.ndb.QP
new file mode 100644
index 000000000..98451a174
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.ndb.QP
@@ -0,0 +1,6 @@
+ 0.5623769
+ -0.0997447
+ 0.7024938
+ -0.01322284
+ 0.7032755
+ -0.01113335
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.ndb.RIM b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.ndb.RIM
new file mode 100644
index 000000000..bbbb6ded1
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.ndb.RIM
@@ -0,0 +1,16 @@
+ 0.01033338
+ 0.001126211
+ 0.0002683709
+ 0.0001182085
+ 0.0003597648
+ 0.0001523093
+ 8.85046E-05
+ 0.0005479846
+ 0.0002140813
+ 0.0001063188
+ 0.0001182315
+ 0.0001779206
+ 9.659868E-05
+ 0.0001331382
+ 8.166722E-05
+ 5.890604E-05
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.qp b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.qp
new file mode 100644
index 000000000..50262d4e7
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim.qp
@@ -0,0 +1,127 @@
+#
+# ** ** ** **** **** ****** *******
+# //** ** **** /**/** **/** /*////** **/////**
+# //**** **//** /**//** ** /** /* /** ** //**
+# //** ** //** /** //*** /** /****** /** /**
+# /** **********/** //* /** /*//// **/** /**
+# /** /**//////**/** / /** /* /**//** **
+# /** /** /**/** /** /******* //*******
+# // // // // // /////// ///////
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+#
+# GW solver : Newton
+# GW approximation : MPA
+# MPA number of poles : 0.00000000
+# RIM G`s : 1
+# RIM random pts : 2000000
+# dS/dw steps : 2
+# dS/dw step : 0.100000001 [ev]
+# X G`s : 13 [used]
+# X G`s : 13 [disk]
+# X bands : 1 20
+# X poles : 100.000000 [o/o]
+# X e/h E range : -1.00000000 -1.00000000 [ev]
+# X Hxc Kernel : HARTREE
+# X damping range : 0.272113848E-1 2.72113848 [ev]
+# X Steps : 16
+# X BZ energy Double Grid : no
+# X Optical Averaged directions : none
+# Sc/G bands : 1 20
+# Sc/G damping : 0.100000001 [ev]
+# Sc/G propagator order : 1
+# Sc bands terminator : no
+# Sx RL components : 12113
+#
+# QP @ state[ 1 ] K range : 1 1
+# QP @ state[ 1 ] b range : 5 5
+# QP @ state[ 2 ] K range : 11 12
+# QP @ state[ 2 ] b range : 5 5
+# GF energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+# GF WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+# Xs energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+# Xs WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+#
+# Vxc =Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+# Vnlxc=Hartree-Fock
+#
+# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
+#
+ 1 5 -3.266284 -0.216457 2.439698
+ 11 5 0.903127 0.464306 -2.167500
+ 12 5 -0.447152 -0.628279 -0.992985
+#
+# 04/10/2026 at 13:18 yambo @ corvina [start]
+# 04/10/2026 at 13:19 [end]
+#
+# Timing [Min/Max/Average]: 47s/47s/47s
+#
+# .-Input file yambo.in
+# | HF_and_locXC # [R] Hartree-Fock
+# | gw0 # [R] GW approximation
+# | dyson # [R] Dyson Equation solver
+# | rim_cut # [R] Coulomb potential
+# | em1d # [R][X] Dynamically Screened Interaction
+# | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+# | el_el_corr # [R] Electron-Electron Correlation
+# | ElecTemp= 0.025861 eV # Electronic Temperature
+# | BoseTemp= 0.025861 eV # Bosonic Temperature
+# | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+# | FFTGvecs= 2093 RL # [FFT] Plane-waves
+# | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+# | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+# | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+# | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+# | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+# | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+# | CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+# | % CUTBox
+# | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+# | %
+# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+# | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+# | EXXRLvcs= 12113 RL # [XX] Exchange RL components
+# | VXCRLvcs= 12113 RL # [XC] XCpotential RL components
+# | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+# | % QpntsRXm
+# | 1 | 16 | # [Xm] Transferred momenta
+# | %
+# | % BndsRnXm
+# | 1 | 20 | # [Xm] Polarization function bands
+# | %
+# | NGsBlkXm= 1 Ry # [Xm] Response block size
+# | % LongDrXm
+# | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+# | %
+# | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+# | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+# | % EnRngeXm
+# | 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+# | %
+# | % ImRngeXm
+# | 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+# | %
+# | % DmRngeXm
+# | 0.100000E-2 | 0.100000 | Ha # [Xm] Damping range
+# | %
+# | ETStpsXm= 16 # [Xm] Total Energy steps
+# | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+# | #mpERdb # [Xm] Write to disk MPA poles and residues
+# | % GbndRnge
+# | 1 | 20 | # [GW] G[W] bands range
+# | %
+# | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+# | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+# | %QPkrange # [GW] QP generalized Kpoint/Band indices
+# | 1|1|5|5|
+# | 11|12|5|5|
+# | %
+# | %QPerange # [GW] QP generalized Kpoint/Energy indices
+# | 1|16| 0.000000|-1.000000|
+# | %
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.ndb.HF_and_locXC b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.ndb.HF_and_locXC
new file mode 100644
index 000000000..9498c1889
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.ndb.HF_and_locXC
@@ -0,0 +1,12 @@
+ -0.331456
+ 0
+ -0.1267373
+ 0
+ -0.2270082
+ 0
+ -0.2252387
+ 0
+ -0.2306846
+ -4.656613E-10
+ -0.2306545
+ -2.910383E-11
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.ndb.QP b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.ndb.QP
new file mode 100644
index 000000000..d22f92023
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.ndb.QP
@@ -0,0 +1,6 @@
+ 0.5164512
+ -0.08727245
+ 0.6431136
+ -0.01271855
+ 0.6455625
+ -0.01085049
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.ndb.RIM b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.ndb.RIM
new file mode 100644
index 000000000..bbbb6ded1
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.ndb.RIM
@@ -0,0 +1,16 @@
+ 0.01033338
+ 0.001126211
+ 0.0002683709
+ 0.0001182085
+ 0.0003597648
+ 0.0001523093
+ 8.85046E-05
+ 0.0005479846
+ 0.0002140813
+ 0.0001063188
+ 0.0001182315
+ 0.0001779206
+ 9.659868E-05
+ 0.0001331382
+ 8.166722E-05
+ 5.890604E-05
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.qp b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.qp
new file mode 100644
index 000000000..5537263ba
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/o-02_GW_MPA_rim_rimw.qp
@@ -0,0 +1,130 @@
+#
+# ____ ____ _ ____ ____ ______ ___
+# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
+# \ \ / / / _ \ | \/ | | |_) | / .-. \
+# \ \/ / / ___ \ | |\ /| | | __". | | | |
+# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
+# |______||____| |____||_____||_____||_______/ `.___."
+#
+#
+#
+# Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+# Branch is 5.4
+# MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+# http://www.yambo-code.eu
+#
+#
+# GW solver : Newton
+# GW approximation : MPA
+# MPA number of poles : 0.00000000
+# RIM G`s : 1
+# RIM random pts : 2000000
+# dS/dw steps : 2
+# dS/dw step : 0.100000001 [ev]
+# X G`s : 13 [used]
+# X G`s : 13 [disk]
+# X bands : 1 20
+# X poles : 100.000000 [o/o]
+# X e/h E range : -1.00000000 -1.00000000 [ev]
+# X Hxc Kernel : HARTREE
+# X damping range : 0.272113848E-1 2.72113848 [ev]
+# X Steps : 16
+# X BZ energy Double Grid : no
+# X Optical Averaged directions : none
+# Sc/G bands : 1 20
+# Sc/G damping : 0.100000001 [ev]
+# Sc/G propagator order : 1
+# Sc bands terminator : no
+# Sx RL components : 12113
+#
+# QP @ state[ 1 ] K range : 1 1
+# QP @ state[ 1 ] b range : 5 5
+# QP @ state[ 2 ] K range : 11 12
+# QP @ state[ 2 ] b range : 5 5
+# GF energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+# GF WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+# Xs energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+# Xs WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+#
+# Vxc =Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+# Vnlxc=Hartree-Fock
+#
+# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
+#
+ 1 5 -3.266284 0.226402 3.265017
+ 11 5 0.903127 -0.093316 -2.973294
+ 12 5 -0.447152 -0.064524 -0.199833
+#
+# 04/10/2026 at 13:19 yambo @ corvina [start]
+# 04/10/2026 at 13:20 [end]
+#
+# Timing [Min/Max/Average]: 01m-23s/01m-23s/01m-23s
+#
+# .-Input file yambo.in
+# | HF_and_locXC # [R] Hartree-Fock
+# | gw0 # [R] GW approximation
+# | dyson # [R] Dyson Equation solver
+# | rim_cut # [R] Coulomb potential
+# | rim_w # [R] Screened coulomb potential
+# | em1d # [R][X] Dynamically Screened Interaction
+# | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+# | el_el_corr # [R] Electron-Electron Correlation
+# | ElecTemp= 0.025861 eV # Electronic Temperature
+# | BoseTemp= 0.025861 eV # Bosonic Temperature
+# | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+# | FFTGvecs= 2093 RL # [FFT] Plane-waves
+# | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+# | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+# | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+# | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+# | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+# | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+# | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+# | RandGvecW= 1 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+# | rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+# | CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+# | % CUTBox
+# | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+# | %
+# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+# | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+# | EXXRLvcs= 12113 RL # [XX] Exchange RL components
+# | VXCRLvcs= 12113 RL # [XC] XCpotential RL components
+# | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+# | % QpntsRXm
+# | 1 | 16 | # [Xm] Transferred momenta
+# | %
+# | % BndsRnXm
+# | 1 | 20 | # [Xm] Polarization function bands
+# | %
+# | NGsBlkXm= 1 Ry # [Xm] Response block size
+# | % LongDrXm
+# | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+# | %
+# | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+# | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+# | % EnRngeXm
+# | 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+# | %
+# | % ImRngeXm
+# | 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+# | %
+# | % DmRngeXm
+# | 0.100000E-2 | 0.100000 | Ha # [Xm] Damping range
+# | %
+# | ETStpsXm= 16 # [Xm] Total Energy steps
+# | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+# | #mpERdb # [Xm] Write to disk MPA poles and residues
+# | % GbndRnge
+# | 1 | 20 | # [GW] G[W] bands range
+# | %
+# | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+# | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+# | %QPkrange # [GW] QP generalized Kpoint/Band indices
+# | 1|1|5|5|
+# | 11|12|5|5|
+# | %
+# | %QPerange # [GW] QP generalized Kpoint/Energy indices
+# | 1|16| 0.000000|-1.000000|
+# | %
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/r-01_input_setup b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/r-01_input_setup
new file mode 100644
index 000000000..2a0ede714
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/r-01_input_setup
@@ -0,0 +1,401 @@
+
+
+ Y88b / e e e 888~~\ ,88~-_
+ Y88b / d8b d8b d8b 888 | d888 \
+ Y88b/ /Y88b d888bdY88b 888 _/ 88888 |
+ Y8Y / Y88b / Y88Y Y888b 888 \ 88888 |
+ Y /____Y88b / YY Y888b 888 | Y888 /
+ / / Y88b / Y888b 888__/ `88_-~
+
+
+ Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+ Branch is 5.4
+ MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+ http://www.yambo-code.eu
+
+ 04/10/2026 at 13:18 yambo @ corvina
+ ==================================================
+
+ Cores : 1
+ Threads per core : 1
+ Threads total : 1
+ Nodes Computing : 1
+ Nodes IO : 1
+
+ Fragmented WFs : yes
+ CORE databases : .
+ Additional I/O : .
+ Communications : .
+ Input file : yambo.in
+ Report file : ./r-01_input_setup
+ Verbose log/report : no
+ Log files : ./LOG
+
+ Job string : 01_input
+ Alt#1 string : R2
+
+ Precision : SINGLE
+
+ [RD./SAVE//ns.db1]--------------------------------------------------------------
+ Bands : 20
+ K-points : 16
+ G-vectors : 12113 [RL space]
+ Components : 1538 [wavefunctions]
+ Symmetries : 48 [spatial]
+ Spinor components : 1
+ Spin polarizations : 1
+ Temperature : 0.025852 [eV]
+ Electrons : 9.000000
+ WF G-vectors : 2045
+ Max atoms/species : 1
+ No. of atom species : 1
+ Exact exchange fraction in XC : 0.000000
+ Exact exchange screening in XC : 0.000000
+ Magnetic symmetries : no
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [02] CORE Variables Setup
+ =========================
+
+
+ [02.01] Unit cells
+ ==================
+
+ Cell kind : BCC
+ Atoms in the cell : Na
+ number of Na atoms : 1
+
+ List of atomic masses
+ Mass of Na : 22.98980
+
+ List of atomic coordinates : [cc]
+ Na1 : 0.000000 0.000000 0.000000 order 1
+
+ Alat factors : 3.995500 3.995500 3.995500 [a.u.]
+ Direct lattice volume : 255.1370 [a.u.]
+ Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
+ A[ 1 ]: 1.000000 1.000000 1.000000 [iru]
+ 3.995500 3.995500 3.995500 [cc]
+ A[ 2 ]: -1.000000 1.000000 1.000000 [iru]
+ -3.995500 3.995500 3.995500 [cc]
+ A[ 3 ]: -1.000000 -1.000000 1.000000 [iru]
+ -3.995500 -3.995500 3.995500 [cc]
+
+ Recip. lattice volume : 0.972224 [a.u.]
+ Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
+ B[ 1 ]: 0.500000 0.000000 0.500000 [iku]
+ 0.786283 0.000000 0.786283 [cc]
+ B[ 2 ]: -0.500000 0.500000 0.000000 [iku]
+ -0.786283 0.786283 0.000000 [cc]
+ B[ 3 ]: 0.000000 -0.500000 0.500000 [iku]
+ 0.000000 -0.786283 0.786283 [cc]
+
+
+ [02.02] Symmetries
+ ==================
+
+ Inversion symmetry : yes
+ Spatial inversion : yes
+ Inversion index : 25
+ K-space Time-reversal : no
+ Magnetic symmetries : no
+ Group table correct : yes
+ Symmetries units : [cc]
+
+ [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 2]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 3]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 4]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 5]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 6]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 7]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 8]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 9]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 10]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 11]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 12]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 13]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 14]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 15]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 16]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 17]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 18]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 19]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 20]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 21]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+ [S 22]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 23]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 24]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 25]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 26]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 27]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 28]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 29]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 30]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 31]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 32]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 33]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 34]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 35]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 36]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 37]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 38]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 39]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 40]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 41]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 42]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 43]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 44]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 45]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 46]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 47]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 48]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+
+ [02.03] Reciprocal space
+ ========================
+
+ nG shells : 150
+ nG charge : 12113
+ nG WFs : 2045
+ nC WFs : 1538
+ G-vecs. in first 15 shells: [ Number ]
+ 1 13 19 43 55 79 87 135 141
+ 177 201 225 249 321 369
+ ...
+ Shell energy in first 15 shells: [ mHa ]
+ 0.00000 618.241 1236.48 1854.72 2472.96 3091.20 3709.44 4327.68 4945.92
+ 5564.16 6182.40 6800.65 7418.89 8037.13 9273.61
+ ...
+
+ [02.04] K-grid lattice
+ ======================
+
+ Compatible Grid is : 3D
+ Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
+ K_min[ 1 ] : -0.166667 0.000000 0.000000 [rlu]
+ K_min[ 2 ] : 0.000000 -0.166667 0.000000 [rlu]
+ K_min[ 3 ] : 0.000000 0.000000 -0.166667 [rlu]
+ Grid dimensions : 6 6 6
+ K lattice UC volume : 0.004501 [a.u.]
+
+ IBZ K-points : 16
+ BZ K-points : 216
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ K [ 1] [rlu]: 0.000000 0.000000 0.000000
+ WF components: 1505
+ K [ 2] [rlu]: 0.000000 0.000000 0.166667
+ WF components: 1511
+ K [ 3] [rlu]: 0.000000 0.000000 0.333333
+ WF components: 1511
+ K [ 4] [rlu]: 0.000000 0.000000 -0.500000
+ WF components: 1524
+ K [ 5] [rlu]: 0.000000 0.166667 0.333333
+ WF components: 1531
+ K [ 6] [rlu]: 0.298023E-7 0.166667 -0.500000
+ WF components: 1533
+ K [ 7] [rlu]: 0.000000 0.333333 -0.333333
+ WF components: 1538
+ K [ 8] [rlu]: 0.166667 0.166667 0.166667
+ WF components: 1513
+ K [ 9] [rlu]: 0.166667 0.166667 0.333333
+ WF components: 1512
+ K [10] [rlu]: 0.166667 0.166667 -0.500000
+ WF components: 1522
+ K [11] [rlu]: 0.166667 0.333333 -0.500000
+ WF components: 1522
+ K [12] [rlu]: 0.166667 -0.500000 0.166667
+ WF components: 1520
+ K [13] [rlu]: 0.166667 -0.333333 0.166667
+ WF components: 1526
+ K [14] [rlu]: 0.333333 0.333333 0.333333
+ WF components: 1525
+ K [15] [rlu]: 0.333333 0.333333 -0.500000
+ WF components: 1532
+ K [16] [rlu]: -0.500000 -0.500000 -0.500000
+ WF components: 1464
+
+ [02.05] Energies & Occupations
+ ==============================
+
+ [X] === General ===
+ [X] Electronic Temperature : 0.680371E-1 789.537 [eV K]
+ [X] Bosonic Temperature : 0.680371E-1 789.537 [eV K]
+ [X] Finite Temperature mode : yes
+ [X] El. density : 0.23805E+24 [cm-3]
+ [X] Fermi Level : 1.858305 [eV]
+
+ [X] === Gaps and Widths ===
+ [X] Conduction Band Min : 1.858305 [eV]
+ [X] Valence Band Max : 1.858305 [eV]
+ [X] Filled Bands : 4
+ [X] Metallic Bands : 5 5
+ [X] Empty Bands : 6 20
+
+ [X] === Metallic Characters ===
+ [X] N of el / N of met el : 9.000000 0.929621
+ [X] Average metallic occ. : 0.232405
+
+ [WARNING] [X] Metallic system
+
+ E @ K [ 1]: [eV]
+ -53.03038 -24.97019 -24.97019 -24.97019 -3.25572 11.64260 11.64260 11.64260
+ occ @ K [ 1]
+ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
+ E @ K [ 2]: [eV]
+ -53.03006 -24.97850 -24.97299 -24.97017 -2.77549 7.95888 9.95029 10.43158
+ occ @ K [ 2]
+ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
+ E @ K [ 3]: [eV]
+ -53.02919 -24.99500 -24.97861 -24.97013 -1.35958 4.08571 8.59345 9.36189
+ occ @ K [ 3]
+ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
+ E @ K [ 4]: [eV]
+ -53.02896 -25.00318 -24.98142 -24.97011 0.72657 1.18017 8.13500 8.99965
+ occ @ K [ 4]
+ 2.00000 2.00000 2.00000 2.00000 0.460454E-4 0.00000 0.00000 0.00000
+ E @ K [ 5]: [eV]
+ -53.02975 -24.98972 -24.97644 -24.97208 -1.82756 5.94522 6.62383 9.12879
+ occ @ K [ 5]
+ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
+ E @ K [ 6]: [eV]
+ -53.0291 -24.9990 -24.9830 -24.9727 0.170616E-1 2.75154 5.47903 8.29213
+ occ @ K [ 6]
+ 2.000000 2.000000 2.000000 2.000000 0.875268 0.000000 0.000000 0.000000
+ E @ K [ 7]: [eV]
+ -53.02898 -24.99291 -24.99291 -24.97435 2.01924 2.01924 2.96405 7.85303
+ occ @ K [ 7]
+ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
+ E @ K [ 8]: [eV]
+ -53.02968 -24.97993 -24.97590 -24.97590 -2.29944 8.10426 8.10426 8.20426
+ occ @ K [ 8]
+ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
+ E @ K [ 9]: [eV]
+ -53.02882 -24.99354 -24.98171 -24.97651 -0.89546 4.49661 6.85498 7.66855
+ occ @ K [ 9]
+ 2.000000 2.000000 2.000000 2.000000 1.999996 0.000000 0.000000 0.000000
+ E @ K [10]: [eV]
+ -53.02858 -25.00093 -24.98462 -24.97617 1.15679 1.64598 6.43768 7.26969
+ occ @ K [10]
+ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
+ E @ K [11]: [eV]
+ -53.02840 -24.99688 -24.98958 -24.97877 0.91369 3.32314 4.08392 8.61274
+ occ @ K [11]
+ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
+ E @ K [12]: [eV]
+ -53.02908 -24.99617 -24.97750 -24.97750 -0.43659 4.62682 4.62682 6.01503
+ occ @ K [12]
+ 2.000000 2.000000 2.000000 2.000000 1.996738 0.000000 0.000000 0.000000
+ E @ K [13]: [eV]
+ -53.02893 -24.99457 -24.98500 -24.97804 1.58661 2.05401 4.18878 5.29290
+ occ @ K [13]
+ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
+ E @ K [14]: [eV]
+ -53.02829 -24.99191 -24.98792 -24.98792 0.47380 5.41140 5.62338 5.62338
+ occ @ K [14]
+ 2.00000 2.00000 2.00000 2.00000 0.188918E-2 0.00000 0.00000 0.00000
+ E @ K [15]: [eV]
+ -53.02803 -24.99645 -24.99101 -24.98823 2.45342 2.95770 5.21322 5.76135
+ occ @ K [15]
+ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
+ E @ K [16]: [eV]
+ -53.02650 -24.99420 -24.99420 -24.99420 4.47969 4.47969 4.80553 4.80553
+ occ @ K [16]
+ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
+
+ [03] Transferred momenta grid and indexing
+ ==========================================
+
+ [RD./SAVE//ndb.kindx]-----------------------------------------------------------
+ Fragmentation : no
+ Polarization last K ( bz) : 216
+ Polarization last K (ibz) : 16
+ QP states : 1 16
+ X grid is uniform : yes
+ Grids (string) : X S
+ Grids (int-vector) : 1 0 0 1
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ IBZ Q-points : 16
+ BZ Q-points : 216
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ Q [ 1] [rlu]: 0.000000 0.000000 0.000000
+ Q [ 2] [rlu]: 0.000000 0.000000 0.166667
+ Q [ 3] [rlu]: 0.000000 0.000000 0.333333
+ Q [ 4] [rlu]: 0.000000 0.000000 -0.500000
+ Q [ 5] [rlu]: 0.000000 0.166667 0.333333
+ Q [ 6] [rlu]: 0.298023E-7 0.166667 0.500000
+ Q [ 7] [rlu]: 0.000000 0.333333 -0.333333
+ Q [ 8] [rlu]: 0.166667 0.166667 0.166667
+ Q [ 9] [rlu]: 0.166667 0.166667 0.333333
+ Q [10] [rlu]: 0.166667 0.166667 -0.500000
+ Q [11] [rlu]: 0.166667 0.333333 0.500000
+ Q [12] [rlu]: 0.166667 0.500000 0.166667
+ Q [13] [rlu]: 0.166667 -0.333333 0.166667
+ Q [14] [rlu]: 0.333333 0.333333 0.333333
+ Q [15] [rlu]: 0.333333 0.333333 -0.500000
+ Q [16] [rlu]: -0.500000 -0.500000 -0.500000
+
+ [04] Timing Overview
+ ====================
+
+ Clock: global
+ io_ATMPROJ_pwscf : 0.0000s CPU
+ io_DIPOLES : 0.0000s CPU
+ io_COL_CUT : 0.0000s CPU
+ io_KB_abinit : 0.0000s CPU
+ io_HF : 0.0000s CPU
+ io_Double_Grid : 0.0001s CPU (2 calls, 0.040 msec avg)
+ io_X : 0.0001s CPU (5 calls, 0.025 msec avg)
+ io_WF : 0.0050s CPU
+ io_KB_pwscf : 0.0056s CPU
+ io_QINDX : 0.0125s CPU (2 calls, 6.250 msec avg)
+ io_GROT : 0.0168s CPU (2 calls, 8.413 msec avg)
+
+ [05] Memory Overview
+ ====================
+
+ Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
+ Memory treshold are: 51.20000 [Mb] (basic treshold) 512.0000 [Mb] (SAVEs treshold)
+
+
+ Max memory used : 4.186000 [Mb]
+
+ [06] Game Over & Game summary
+ =============================
+
+ 04/10/2026 at 13:18 yambo @ corvina [start]
+ 04/10/2026 at 13:18 [end]
+
+
+ .-ACKNOWLEDGMENT
+ |
+ | The users of YAMBO have little formal obligations with respect to
+ | the YAMBO group (those specified in the GNU General Public
+ | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
+ | common practice in the scientific literature, to acknowledge the
+ | efforts of people that have made the research possible. In this
+ | spirit, please find below the reference we kindly ask you to use
+ | in order to acknowledge YAMBO
+ |
+ | Many-body perturbation theory calculations using the yambo code
+ | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
+ | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
+ | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
+ | J. Phys.: Condens. Matter 31, 325902 (2019).
+ |
+ | Yambo: An ab initio tool for excited state calculations
+ | A. Marini, C. Hogan, M. Grüning, D. Varsano
+ | Computer Physics Communications 180, 1392 (2009).
+ |
+
+ .-Input file yambo.in
+ | setup # [R] Initialization
+ | ElecTemp= 0.005001 Ry # Electronic Temperature
+ | BoseTemp= 0.068037 eV # Bosonic Temperature
+ | #DegFix # Force the code to impose the energy levels to respect their degeneracy
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/r-02_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/r-02_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..a3bfd60dc
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/r-02_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
@@ -0,0 +1,705 @@
+
+ ** ** ** **** **** ****** *******
+ //** ** **** /**/** **/** /*////** **/////**
+ //**** **//** /**//** ** /** /* /** ** //**
+ //** ** //** /** //*** /** /****** /** /**
+ /** **********/** //* /** /*//// **/** /**
+ /** /**//////**/** / /** /* /**//** **
+ /** /** /**/** /** /******* //*******
+ // // // // // /////// ///////
+
+ Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+ Branch is 5.4
+ MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+ http://www.yambo-code.eu
+
+ 04/10/2026 at 13:18 yambo @ corvina
+ ==================================================
+
+ Cores : 1
+ Threads per core : 1
+ Threads total : 1
+ Nodes Computing : 1
+ Nodes IO : 1
+
+ Fragmented WFs : yes
+ CORE databases : .
+ Additional I/O : .
+ Communications : .
+ Input file : yambo.in
+ Report file : ./r-02_GW_MPA_rim_HF_and_locXC_gw0_dyson_rim_cut_em1d_mpa_el_el_corr
+ Verbose log/report : no
+ Log files : ./LOG
+
+ Job string : 02_GW_MPA_rim
+ Alt#1 string : R2
+
+ Precision : SINGLE
+
+ [RD./SAVE//ns.db1]--------------------------------------------------------------
+ Bands : 20
+ K-points : 16
+ G-vectors : 12113 [RL space]
+ Components : 1538 [wavefunctions]
+ Symmetries : 48 [spatial]
+ Spinor components : 1
+ Spin polarizations : 1
+ Temperature : 0.025852 [eV]
+ Electrons : 9.000000
+ WF G-vectors : 2045
+ Max atoms/species : 1
+ No. of atom species : 1
+ Exact exchange fraction in XC : 0.000000
+ Exact exchange screening in XC : 0.000000
+ Magnetic symmetries : no
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [02] CORE Variables Setup
+ =========================
+
+
+ [02.01] Unit cells
+ ==================
+
+ Cell kind : BCC
+ Atoms in the cell : Na
+ number of Na atoms : 1
+
+ List of atomic masses
+ Mass of Na : 22.98980
+
+ List of atomic coordinates : [cc]
+ Na1 : 0.000000 0.000000 0.000000 order 1
+
+ Alat factors : 3.995500 3.995500 3.995500 [a.u.]
+ Direct lattice volume : 255.1370 [a.u.]
+ Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
+ A[ 1 ]: 1.000000 1.000000 1.000000 [iru]
+ A[ 2 ]: -1.000000 1.000000 1.000000 [iru]
+ A[ 3 ]: -1.000000 -1.000000 1.000000 [iru]
+
+ Recip. lattice volume : 0.972224 [a.u.]
+ Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
+ B[ 1 ]: 0.500000 0.000000 0.500000 [iku]
+ B[ 2 ]: -0.500000 0.500000 0.000000 [iku]
+ B[ 3 ]: 0.000000 -0.500000 0.500000 [iku]
+
+
+ [02.02] Symmetries
+ ==================
+
+ Inversion symmetry : yes
+ Spatial inversion : yes
+ Inversion index : 25
+ K-space Time-reversal : no
+ Magnetic symmetries : no
+ Group table correct : yes
+ Symmetries units : [cc]
+
+ [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 2]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 3]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 4]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 5]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 6]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 7]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 8]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 9]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 10]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 11]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 12]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 13]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 14]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 15]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 16]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 17]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 18]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 19]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 20]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 21]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+ [S 22]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 23]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 24]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 25]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 26]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 27]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 28]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 29]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 30]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 31]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 32]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 33]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 34]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 35]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 36]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 37]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 38]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 39]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 40]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 41]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 42]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 43]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 44]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 45]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 46]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 47]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 48]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+
+ [02.03] Reciprocal space
+ ========================
+
+ nG shells : 150
+ nG charge : 12113
+ nG WFs : 2045
+ nC WFs : 1538
+ G-vecs. in first 15 shells: [ Number ]
+ 1 13 19 43 55 79 87 135 141
+ 177 201 225 249 321 369
+ ...
+ Shell energy in first 15 shells: [ mHa ]
+ 0.00000 618.241 1236.48 1854.72 2472.96 3091.20 3709.44 4327.68 4945.92
+ 5564.16 6182.40 6800.65 7418.89 8037.13 9273.61
+ ...
+
+ [02.04] K-grid lattice
+ ======================
+
+ Compatible Grid is : 3D
+ Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
+ K_min[ 1 ] : -0.166667 0.000000 0.000000 [rlu]
+ K_min[ 2 ] : 0.000000 -0.166667 0.000000 [rlu]
+ K_min[ 3 ] : 0.000000 0.000000 -0.166667 [rlu]
+ Grid dimensions : 6 6 6
+ K lattice UC volume : 0.004501 [a.u.]
+
+ [02.05] Energies & Occupations
+ ==============================
+
+ [X] === General ===
+ [X] Electronic Temperature : 0.258606E-1 300.100 [eV K]
+ [X] Bosonic Temperature : 0.258606E-1 300.100 [eV K]
+ [X] Finite Temperature mode : yes
+ [X] El. density : 0.23805E+24 [cm-3]
+ [X] Fermi Level : 1.868869 [eV]
+
+ [X] === Gaps and Widths ===
+ [X] Conduction Band Min : 1.868869 [eV]
+ [X] Valence Band Max : 1.868869 [eV]
+ [X] Filled Bands : 4
+ [X] Metallic Bands : 5 5
+ [X] Empty Bands : 6 20
+
+ [X] === Metallic Characters ===
+ [X] N of el / N of met el : 9.000000 0.929690
+ [X] Average metallic occ. : 0.232422
+
+ [WARNING] [X] Metallic system
+
+
+ [03] Transferred momenta grid and indexing
+ ==========================================
+
+ [RD./SAVE//ndb.kindx]-----------------------------------------------------------
+ Fragmentation : no
+ Polarization last K ( bz) : 216
+ Polarization last K (ibz) : 16
+ QP states : 1 16
+ X grid is uniform : yes
+ Grids (string) : X S
+ Grids (int-vector) : 1 0 0 1
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ IBZ Q-points : 16
+ BZ Q-points : 216
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ Q [ 1] [rlu]: 0.000000 0.000000 0.000000
+ Q [ 2] [rlu]: 0.000000 0.000000 0.166667
+ Q [ 3] [rlu]: 0.000000 0.000000 0.333333
+ Q [ 4] [rlu]: 0.000000 0.000000 -0.500000
+ Q [ 5] [rlu]: 0.000000 0.166667 0.333333
+ Q [ 6] [rlu]: 0.298023E-7 0.166667 0.500000
+ Q [ 7] [rlu]: 0.000000 0.333333 -0.333333
+ Q [ 8] [rlu]: 0.166667 0.166667 0.166667
+ Q [ 9] [rlu]: 0.166667 0.166667 0.333333
+ Q [10] [rlu]: 0.166667 0.166667 -0.500000
+ Q [11] [rlu]: 0.166667 0.333333 0.500000
+ Q [12] [rlu]: 0.166667 0.500000 0.166667
+ Q [13] [rlu]: 0.166667 -0.333333 0.166667
+ Q [14] [rlu]: 0.333333 0.333333 0.333333
+ Q [15] [rlu]: 0.333333 0.333333 -0.500000
+ Q [16] [rlu]: -0.500000 -0.500000 -0.500000
+
+ [04] Coloumb potential Random Integration (RIM)
+ ===============================================
+
+
+ [04.01] RIM initialization
+ ==========================
+
+ * Diagonal components only detected *
+
+ 8 x (sBL volume) : 0.036008 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 16000889
+ RL volume : 0.972224 [a.u.]
+ Integrated volume : 0.972170 [a.u.]
+
+
+ [04.02] RIM integrals
+ =====================
+
+ Gamma point sphere radius : 0.059899 [a.u.]
+ Points outside the sphere : 1599519
+ [Int_sBZ(q=0) 1/q^2]*(Vol_sBZ)^(-1/3) =: 7.762134
+ should be <: 7.795600
+ [WR./02_GW_MPA_rim//ndb.RIM]----------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ Coulomb cutoff potential : none
+ Coulombian RL components : 1
+ Coulombian diagonal components : yes
+ RIM random points : 2000000
+ RIM RL volume [a.u.] : 0.972170
+ Real RL volume [a.u.] : 0.972224
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Summary of Coulomb integrals for non-metallic bands |Q|[au] RIM/Bare
+
+ Q [1] 0.100000E-4 0.995707 * Q [2] 0.185329 1.065865
+ Q [8] 0.262094 1.037243 * Q [5] 0.320999 1.021462
+ Q [3] 0.370657 1.015962 * Q [9] 0.414407 1.013050
+ Q [12] 0.453961 1.010321 * Q [6] 0.490333 1.009036
+ Q [14] 0.524189 1.008034 * Q [11] 0.555986 1.007065
+ Q [4] 0.555986 1.006870 * Q [10] 0.586061 1.006219
+ Q [13] 0.614666 1.005648 * Q [7] 0.641997 1.005146
+ Q [15] 0.668212 1.004785 * Q [16] 0.786283 1.003493
+
+ Timing [Min/Max/Average]: 02s/02s/02s
+
+ [05] Dipoles
+ ============
+
+
+ [05.01] Setup: observables and procedures
+ =========================================
+
+ [RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
+ Fragmentation : yes
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [WF-Oscillators/G space/Transverse up loader] Normalization (few states) min/max : 0.000000 1.000000
+
+ [WR./02_GW_MPA_rim//ndb.dipoles]------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ DIP band range : 1 20
+ DIP band range limits : 5 5
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 2093
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [06] Dynamic Dielectric Matrix (MPA)
+ ====================================
+
+ [WR./02_GW_MPA_rim//ndb.Xmpa]---------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 13
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 2093
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./02_GW_MPA_rim//ndb.dipoles]------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ DIP band range : 1 20
+ DIP band range limits : 5 5
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 2093
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 889 15549 100
+
+ [WARNING] The system is a metal but Drude term not included.
+ [WR./02_GW_MPA_rim//ndb.Xmpa_fragment_1]----------------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 3874 15560 100
+ [WR./02_GW_MPA_rim//ndb.Xmpa_fragment_2]----------------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 3577 15578 100
+ [X-CG] R(p) Tot o/o(of R): 2478 15584 100
+ [X-CG] R(p) Tot o/o(of R): 5198 15574 100
+ [X-CG] R(p) Tot o/o(of R): 6188 15581 100
+ [X-CG] R(p) Tot o/o(of R): 2838 15584 100
+ [X-CG] R(p) Tot o/o(of R): 2587 15570 100
+ [X-CG] R(p) Tot o/o(of R): 4989 15582 100
+ [X-CG] R(p) Tot o/o(of R): 3579 15588 100
+ [X-CG] R(p) Tot o/o(of R): 5205 15590 100
+ [X-CG] R(p) Tot o/o(of R): 2850 15580 100
+ [X-CG] R(p) Tot o/o(of R): 3502 15580 100
+ [X-CG] R(p) Tot o/o(of R): 2581 15595 100
+ [X-CG] R(p) Tot o/o(of R): 3873 15600 100
+ [X-CG] R(p) Tot o/o(of R): 898 15612 100
+
+ Timing [Min/Max/Average]: 34s/34s/34s
+
+ [07] Local Exchange-Correlation + Non-Local Fock
+ ================================================
+
+ [VXC] Plane waves : 12113
+ [EXS] Plane waves : 12113
+
+ QP @ state[ 1 ] K range: 1 1
+ QP @ state[ 1 ] b range: 5 5
+ QP @ state[ 2 ] K range: 11 12
+ QP @ state[ 2 ] b range: 5 5
+
+ [xc] Functional : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ [xc] LIBXC used to calculate xc functional
+ [WR./02_GW_MPA_rim//ndb.HF_and_locXC]-------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Fragmentation : no
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Green`s function wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ Total number of QP states : 3
+ Exchange RL vectors : 12113
+ Exchange summation bands : 5
+ RIM RL components : 1
+ RIM random points : 2000000
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [xc] E_xc : -6.263201 [Ha]
+ E_xc : -12.52640 [Ry]
+
+ Local XC kind (lXC) : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ Non-Local XC kind (nlXC) : Hartree-Fock
+
+ Corrections @ K [1] : [eV]
+ <5|nlXC|5> = -9.019376 0.000000 <5|lXC|5> = -6.129056 0.000000
+
+ Corrections @ K [11] : [eV]
+ <5|nlXC|5> = -3.448697 0.000000 <5|lXC|5> = -6.277248 -0.126713E-7
+
+ Corrections @ K [12] : [eV]
+ <5|nlXC|5> = -6.177207 0.000000 <5|lXC|5> = -6.276429 -0.79196E-09
+
+
+ Timing [Min/Max/Average]: 03s/03s/03s
+
+ [08] Dyson equation: Newton solver
+ ==================================
+
+
+ [08.01] G0W0 (W MPA)
+ ====================
+
+ [ GW ] Bands range : 1 20
+ [GW/MPA] G damping [ev]: 0.100000
+
+
+ QP @ state[ 1 ] K range: 1 1
+ QP @ state[ 1 ] b range: 5 5
+ QP @ state[ 2 ] K range: 11 12
+ QP @ state[ 2 ] b range: 5 5
+
+ [RD./02_GW_MPA_rim//ndb.Xmpa]---------------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 13
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 2093
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ [RD./02_GW_MPA_rim//ndb.Xmpa_fragment_1]----------------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ MPA interpolation solver:PT
+ [RD./02_GW_MPA_rim//ndb.Xmpa_fragment_1]----------------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./02_GW_MPA_rim//ndb.Xmpa_fragment_2]----------------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [08.02] QP properties and I/O
+ =============================
+
+ Legend (energies in eV)
+ - B : Band - Eo : bare energy
+ - E : QP energy - Z : Renormalization factor
+ - So : Sc(Eo) - S : Sc(E)
+ - dSp: Sc derivative precision
+
+ - lXC: Local XC (Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C))
+ -nlXC: non-Local XC (Hartree-Fock)
+
+ QP [eV] @ K [1] (iku): 0.000000 0.000000 0.000000
+ B=5 Eo= -3.27 E= -3.48 E-Eo= -0.22 Re(Z)=0.56 Im(Z)=-0.099745 nlXC=-9.019376 lXC=-6.129056 So= 2.439698
+
+ QP [eV] @ K [11] (iku): -0.083333 0.416667 -0.166667
+ B=5 Eo= 0.90 E= 1.37 E-Eo= 0.46 Re(Z)=0.70 Im(Z)=-0.013223 nlXC=-3.448697 lXC=-6.277248 So=-2.167500
+
+ QP [eV] @ K [12] (iku): 0.333333 -0.333333 0.166667
+ B=5 Eo= -0.45 E= -1.08 E-Eo= -0.63 Re(Z)=0.70 Im(Z)=-0.011133 nlXC=-6.177207 lXC=-6.276429 So=-0.992985
+
+ [WR./02_GW_MPA_rim//ndb.QP]-----------------------------------------------------
+ Lattice constants : 3.995500 3.995500 3.995500
+ Coulomb cutoff potential : none
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Green`s function energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ PPA diel. fun. energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ QP tot states : 3
+ GW solver : Newton
+ GW approximation : MPA
+ MPA number of poles : 0.000000
+ RIM G`s : 1
+ RIM random pts : 2000000
+ dS/dw steps : 2
+ dS/dw step : 0.100000 ev
+ X G`s : 13 used
+ X G`s : 13 disk
+ X bands : 1 20
+ X poles : 100.0000 o/o
+ X e/h E range : -1.000000 -1.000000 ev
+ X Hxc Kernel : HARTREE
+ X damping range : 0.027211 2.721138 ev
+ X Steps : 16
+ X BZ energy Double Grid : no
+ X Optical Averaged directions : none
+ Sc/G bands : 1 20
+ Sc/G damping : 0.100000 ev
+ Sc/G propagator order : 1
+ Sc bands terminator : no
+ Sx RL components : 12113
+
+ QP @ state[ 1 ] K range : 1 1
+ QP @ state[ 1 ] b range : 5 5
+ QP @ state[ 2 ] K range : 11 12
+ QP @ state[ 2 ] b range : 5 5
+ GF energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ GF WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ Xs energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ Xs WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [09] Timing Overview
+ ====================
+
+ Clock: global
+ GW(REDUX) : 0.0000s CPU
+ HF(REDUX) : 0.0000s CPU
+ io_ATMPROJ_pwscf : 0.0000s CPU
+ GW(mpa)_poles_io : 0.0000s CPU ( 16 calls, 0.001 msec avg)
+ Xo (REDUX) : 0.0000s CPU ( 16 calls, 0.001 msec avg)
+ io_KB_abinit : 0.0000s CPU
+ io_COL_CUT : 0.0001s CPU ( 2 calls, 0.028 msec avg)
+ io_Double_Grid : 0.0001s CPU ( 2 calls, 0.038 msec avg)
+ IO_and_Messaging_switch : 0.0002s CPU ( 47 calls, 0.003 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_2_1) : 0.0003s CPU (256 calls, 0.001 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_1_1) : 0.0004s CPU (256 calls, 0.001 msec avg)
+ PP_uspp_init : 0.0004s CPU ( 19 calls, 0.019 msec avg)
+ X (REDUX) : 0.0009s CPU ( 16 calls, 0.055 msec avg)
+ io_HF : 0.0053s CPU ( 3 calls, 1.752 msec avg)
+ scatter_Gamp : 0.0132s CPU ( 64 calls, 0.207 msec avg)
+ io_QINDX : 0.0134s CPU ( 2 calls, 6.685 msec avg)
+ io_QP_and_GF : 0.0149s CPU
+ io_GROT : 0.0183s CPU ( 2 calls, 9.151 msec avg)
+ io_DIPOLES : 0.0257s CPU ( 40 calls, 0.643 msec avg)
+ DIPOLE_g_space_proj : 0.0511s CPU ( 16 calls, 3.193 msec avg)
+ SERIAL_lin_system : 0.0560s CPU (256 calls, 0.219 msec avg)
+ LINEAR ALGEBRA : 0.0564s CPU (256 calls, 0.220 msec avg)
+ X (procedure) : 0.0653s CPU ( 16 calls, 4.082 msec avg)
+ io_KB_pwscf : 0.0908s CPU ( 18 calls, 5.045 msec avg)
+ FFT_setup : 0.1595s CPU ( 18 calls, 8.858 msec avg)
+ GW(mpa)_init : 0.1730s CPU
+ XC_potential_driver : 0.2111s CPU ( 2 calls, 105.559 msec avg)
+ XCo_local : 0.2115s CPU
+ GW(mpa)_poles : 0.2267s CPU ( 16 calls, 14.170 msec avg)
+ io_X : 0.3132s CPU ( 41 calls, 7.639 msec avg)
+ io_WF : 0.4023s CPU (103 calls, 3.906 msec avg)
+ DIPOLE_g_space : 0.4116s CPU
+ io_fragment : 0.4844s CPU (113 calls, 4.287 msec avg)
+ WF_load_FFT : 0.4956s CPU ( 19 calls, 26.084 msec avg)
+ Dipoles : 1.4273s CPU
+ RIM : 2.5419s CPU
+ HF : 2.9627s CPU
+ GW(mpa)_qp_loop : 4.5681s CPU (216 calls, 0.021 sec avg)
+ GW(mpa) : 5.0732s CPU
+ Xo (procedure) : 34.4406s CPU ( 16 calls, 2.153 sec avg)
+
+ [10] Memory Overview
+ ====================
+
+ Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
+ Memory treshold are: 51.20000 [Mb] (basic treshold) 512.0000 [Mb] (SAVEs treshold)
+
+
+ Max memory used : 83.96900 [Mb]
+
+ [11] Game Over & Game summary
+ =============================
+
+ 04/10/2026 at 13:18 yambo @ corvina [start]
+ 04/10/2026 at 13:19 [end]
+
+ Timing [Min/Max/Average]: 47s/47s/47s
+ [Time-Profile]: 47s
+
+ .-ACKNOWLEDGMENT
+ |
+ | The users of YAMBO have little formal obligations with respect to
+ | the YAMBO group (those specified in the GNU General Public
+ | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
+ | common practice in the scientific literature, to acknowledge the
+ | efforts of people that have made the research possible. In this
+ | spirit, please find below the reference we kindly ask you to use
+ | in order to acknowledge YAMBO
+ |
+ | Many-body perturbation theory calculations using the yambo code
+ | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
+ | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
+ | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
+ | J. Phys.: Condens. Matter 31, 325902 (2019).
+ |
+ | Yambo: An ab initio tool for excited state calculations
+ | A. Marini, C. Hogan, M. Grüning, D. Varsano
+ | Computer Physics Communications 180, 1392 (2009).
+ |
+
+ .-Input file yambo.in
+ | HF_and_locXC # [R] Hartree-Fock
+ | gw0 # [R] GW approximation
+ | dyson # [R] Dyson Equation solver
+ | rim_cut # [R] Coulomb potential
+ | em1d # [R][X] Dynamically Screened Interaction
+ | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+ | el_el_corr # [R] Electron-Electron Correlation
+ | ElecTemp= 0.025861 eV # Electronic Temperature
+ | BoseTemp= 0.025861 eV # Bosonic Temperature
+ | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+ | FFTGvecs= 2093 RL # [FFT] Plane-waves
+ | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+ | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+ | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+ | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+ | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+ | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+ | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+ | CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+ | % CUTBox
+ | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+ | %
+ | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+ | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+ | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+ | EXXRLvcs= 12113 RL # [XX] Exchange RL components
+ | VXCRLvcs= 12113 RL # [XC] XCpotential RL components
+ | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+ | % QpntsRXm
+ | 1 | 16 | # [Xm] Transferred momenta
+ | %
+ | % BndsRnXm
+ | 1 | 20 | # [Xm] Polarization function bands
+ | %
+ | NGsBlkXm= 1 Ry # [Xm] Response block size
+ | % LongDrXm
+ | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+ | %
+ | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+ | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+ | % EnRngeXm
+ | 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+ | %
+ | % ImRngeXm
+ | 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+ | %
+ | % DmRngeXm
+ | 0.100000E-2 | 0.100000 | Ha # [Xm] Damping range
+ | %
+ | ETStpsXm= 16 # [Xm] Total Energy steps
+ | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+ | #mpERdb # [Xm] Write to disk MPA poles and residues
+ | % GbndRnge
+ | 1 | 20 | # [GW] G[W] bands range
+ | %
+ | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+ | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+ | %QPkrange # [GW] QP generalized Kpoint/Band indices
+ | 1|1|5|5|
+ | 11|12|5|5|
+ | %
+ | %QPerange # [GW] QP generalized Kpoint/Energy indices
+ | 1|16| 0.000000|-1.000000|
+ | %
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/r-02_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/r-02_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
new file mode 100644
index 000000000..7265f176c
--- /dev/null
+++ b/TESTS/MAIN/Na_bulk/GW-OPTICS/REFERENCE_gpl/r-02_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
@@ -0,0 +1,832 @@
+
+ ____ ____ _ ____ ____ ______ ___
+ |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
+ \ \ / / / _ \ | \/ | | |_) | / .-. \
+ \ \/ / / ___ \ | |\ /| | | __". | | | |
+ _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
+ |______||____| |____||_____||_____||_______/ `.___."
+
+
+
+ Version 5.4.0 Revision 24143 Hash (prev commit) 77ed66f02
+ Branch is 5.4
+ MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
+ http://www.yambo-code.eu
+
+ 04/10/2026 at 13:19 yambo @ corvina
+ ==================================================
+
+ Cores : 1
+ Threads per core : 1
+ Threads total : 1
+ Nodes Computing : 1
+ Nodes IO : 1
+
+ Fragmented WFs : yes
+ CORE databases : .
+ Additional I/O : .
+ Communications : .
+ Input file : yambo.in
+ Report file : ./r-02_GW_MPA_rim_rimw_HF_and_locXC_gw0_dyson_rim_cut_rim_w_em1d_mpa_el_el_corr
+ Verbose log/report : no
+ Log files : ./LOG
+
+ Job string : 02_GW_MPA_rim_rimw
+ Alt#1 string : R2
+
+ Precision : SINGLE
+
+ [RD./SAVE//ns.db1]--------------------------------------------------------------
+ Bands : 20
+ K-points : 16
+ G-vectors : 12113 [RL space]
+ Components : 1538 [wavefunctions]
+ Symmetries : 48 [spatial]
+ Spinor components : 1
+ Spin polarizations : 1
+ Temperature : 0.025852 [eV]
+ Electrons : 9.000000
+ WF G-vectors : 2045
+ Max atoms/species : 1
+ No. of atom species : 1
+ Exact exchange fraction in XC : 0.000000
+ Exact exchange screening in XC : 0.000000
+ Magnetic symmetries : no
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [02] CORE Variables Setup
+ =========================
+
+
+ [02.01] Unit cells
+ ==================
+
+ Cell kind : BCC
+ Atoms in the cell : Na
+ number of Na atoms : 1
+
+ List of atomic masses
+ Mass of Na : 22.98980
+
+ List of atomic coordinates : [cc]
+ Na1 : 0.000000 0.000000 0.000000 order 1
+
+ Alat factors : 3.995500 3.995500 3.995500 [a.u.]
+ Direct lattice volume : 255.1370 [a.u.]
+ Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
+ A[ 1 ]: 1.000000 1.000000 1.000000 [iru]
+ A[ 2 ]: -1.000000 1.000000 1.000000 [iru]
+ A[ 3 ]: -1.000000 -1.000000 1.000000 [iru]
+
+ Recip. lattice volume : 0.972224 [a.u.]
+ Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
+ B[ 1 ]: 0.500000 0.000000 0.500000 [iku]
+ B[ 2 ]: -0.500000 0.500000 0.000000 [iku]
+ B[ 3 ]: 0.000000 -0.500000 0.500000 [iku]
+
+
+ [02.02] Symmetries
+ ==================
+
+ Inversion symmetry : yes
+ Spatial inversion : yes
+ Inversion index : 25
+ K-space Time-reversal : no
+ Magnetic symmetries : no
+ Group table correct : yes
+ Symmetries units : [cc]
+
+ [S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 2]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 3]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 4]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 5]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 6]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 7]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 8]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 9]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 10]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 11]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 12]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 13]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 14]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 15]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 16]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 17]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 18]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 19]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 20]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 21]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+ [S 22]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 23]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 24]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 25]: -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 26]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 27]: 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 28]: -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
+ [S 29]: 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 30]: 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
+ [S 31]: 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 32]: 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
+ [S 33]: 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 34]: 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 35]: 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000
+ [S 36]: 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000
+ [S 37]: 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 -1.000000 0.000000
+ [S 38]: 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000
+ [S 39]: -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000
+ [S 40]: -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 1.000000 0.000000
+ [S 41]: 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 42]: 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000
+ [S 43]: 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 44]: 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000
+ [S 45]: 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 -1.000000 0.000000 0.000000
+ [S 46]: 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 -1.000000 0.000000 0.000000
+ [S 47]: 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000 1.000000 0.000000 0.000000
+ [S 48]: 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000
+
+ [02.03] Reciprocal space
+ ========================
+
+ nG shells : 150
+ nG charge : 12113
+ nG WFs : 2045
+ nC WFs : 1538
+ G-vecs. in first 15 shells: [ Number ]
+ 1 13 19 43 55 79 87 135 141
+ 177 201 225 249 321 369
+ ...
+ Shell energy in first 15 shells: [ mHa ]
+ 0.00000 618.241 1236.48 1854.72 2472.96 3091.20 3709.44 4327.68 4945.92
+ 5564.16 6182.40 6800.65 7418.89 8037.13 9273.61
+ ...
+
+ [02.04] K-grid lattice
+ ======================
+
+ Compatible Grid is : 3D
+ Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
+ K_min[ 1 ] : -0.166667 0.000000 0.000000 [rlu]
+ K_min[ 2 ] : 0.000000 -0.166667 0.000000 [rlu]
+ K_min[ 3 ] : 0.000000 0.000000 -0.166667 [rlu]
+ Grid dimensions : 6 6 6
+ K lattice UC volume : 0.004501 [a.u.]
+
+ [02.05] Energies & Occupations
+ ==============================
+
+ [X] === General ===
+ [X] Electronic Temperature : 0.258606E-1 300.100 [eV K]
+ [X] Bosonic Temperature : 0.258606E-1 300.100 [eV K]
+ [X] Finite Temperature mode : yes
+ [X] El. density : 0.23805E+24 [cm-3]
+ [X] Fermi Level : 1.868869 [eV]
+
+ [X] === Gaps and Widths ===
+ [X] Conduction Band Min : 1.868869 [eV]
+ [X] Valence Band Max : 1.868869 [eV]
+ [X] Filled Bands : 4
+ [X] Metallic Bands : 5 5
+ [X] Empty Bands : 6 20
+
+ [X] === Metallic Characters ===
+ [X] N of el / N of met el : 9.000000 0.929690
+ [X] Average metallic occ. : 0.232422
+
+ [WARNING] [X] Metallic system
+
+
+ [03] Transferred momenta grid and indexing
+ ==========================================
+
+ [RD./SAVE//ndb.kindx]-----------------------------------------------------------
+ Fragmentation : no
+ Polarization last K ( bz) : 216
+ Polarization last K (ibz) : 16
+ QP states : 1 16
+ X grid is uniform : yes
+ Grids (string) : X S
+ Grids (int-vector) : 1 0 0 1
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ IBZ Q-points : 16
+ BZ Q-points : 216
+
+ K/Q-points units:
+ rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
+
+ Q [ 1] [rlu]: 0.000000 0.000000 0.000000
+ Q [ 2] [rlu]: 0.000000 0.000000 0.166667
+ Q [ 3] [rlu]: 0.000000 0.000000 0.333333
+ Q [ 4] [rlu]: 0.000000 0.000000 -0.500000
+ Q [ 5] [rlu]: 0.000000 0.166667 0.333333
+ Q [ 6] [rlu]: 0.298023E-7 0.166667 0.500000
+ Q [ 7] [rlu]: 0.000000 0.333333 -0.333333
+ Q [ 8] [rlu]: 0.166667 0.166667 0.166667
+ Q [ 9] [rlu]: 0.166667 0.166667 0.333333
+ Q [10] [rlu]: 0.166667 0.166667 -0.500000
+ Q [11] [rlu]: 0.166667 0.333333 0.500000
+ Q [12] [rlu]: 0.166667 0.500000 0.166667
+ Q [13] [rlu]: 0.166667 -0.333333 0.166667
+ Q [14] [rlu]: 0.333333 0.333333 0.333333
+ Q [15] [rlu]: 0.333333 0.333333 -0.500000
+ Q [16] [rlu]: -0.500000 -0.500000 -0.500000
+
+ [04] Coloumb potential Random Integration (RIM)
+ ===============================================
+
+
+ [04.01] RIM initialization
+ ==========================
+
+ * Diagonal components only detected *
+
+ 8 x (sBL volume) : 0.036008 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 16000889
+ RL volume : 0.972224 [a.u.]
+ Integrated volume : 0.972170 [a.u.]
+
+
+ [04.02] RIM integrals
+ =====================
+
+ Gamma point sphere radius : 0.059899 [a.u.]
+ Points outside the sphere : 1599519
+ [Int_sBZ(q=0) 1/q^2]*(Vol_sBZ)^(-1/3) =: 7.762134
+ should be <: 7.795600
+ [WR./02_GW_MPA_rim_rimw//ndb.RIM]-----------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ Coulomb cutoff potential : none
+ Coulombian RL components : 1
+ Coulombian diagonal components : yes
+ RIM random points : 2000000
+ RIM RL volume [a.u.] : 0.972170
+ Real RL volume [a.u.] : 0.972224
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Summary of Coulomb integrals for non-metallic bands |Q|[au] RIM/Bare
+
+ Q [1] 0.100000E-4 0.995707 * Q [2] 0.185329 1.065865
+ Q [8] 0.262094 1.037243 * Q [5] 0.320999 1.021462
+ Q [3] 0.370657 1.015962 * Q [9] 0.414407 1.013050
+ Q [12] 0.453961 1.010321 * Q [6] 0.490333 1.009036
+ Q [14] 0.524189 1.008034 * Q [11] 0.555986 1.007065
+ Q [4] 0.555986 1.006870 * Q [10] 0.586061 1.006219
+ Q [13] 0.614666 1.005648 * Q [7] 0.641997 1.005146
+ Q [15] 0.668212 1.004785 * Q [16] 0.786283 1.003493
+
+ Timing [Min/Max/Average]: 02s/02s/02s
+
+ [05] Dipoles
+ ============
+
+
+ [05.01] Setup: observables and procedures
+ =========================================
+
+ [RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
+ Fragmentation : yes
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [WF-Oscillators/G space/Transverse up loader] Normalization (few states) min/max : 0.000000 1.000000
+
+ [WR./02_GW_MPA_rim_rimw//ndb.dipoles]-------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ DIP band range : 1 20
+ DIP band range limits : 5 5
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 2093
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [06] Dynamic Dielectric Matrix (MPA)
+ ====================================
+
+ [WR./02_GW_MPA_rim_rimw//ndb.Xmpa]----------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 13
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 2093
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./02_GW_MPA_rim_rimw//ndb.dipoles]-------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ DIP band range : 1 20
+ DIP band range limits : 5 5
+ DIP e/h energy range : -1.000000 -1.000000 [eV]
+ RL vectors in the sum : 2093
+ [r,Vnl] included : yes
+ Bands ordered : yes
+ Direct v evaluation : no
+ Approach used : G-space v
+ Dipoles computed : R V P [G-space]
+ Wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 889 15549 100
+
+ [WARNING] The system is a metal but Drude term not included.
+ [WR./02_GW_MPA_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 3874 15560 100
+ [WR./02_GW_MPA_rim_rimw//ndb.Xmpa_fragment_2]-----------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [X-CG] R(p) Tot o/o(of R): 3577 15578 100
+ [X-CG] R(p) Tot o/o(of R): 2478 15584 100
+ [X-CG] R(p) Tot o/o(of R): 5198 15574 100
+ [X-CG] R(p) Tot o/o(of R): 6188 15581 100
+ [X-CG] R(p) Tot o/o(of R): 2838 15584 100
+ [X-CG] R(p) Tot o/o(of R): 2587 15570 100
+ [X-CG] R(p) Tot o/o(of R): 4989 15582 100
+ [X-CG] R(p) Tot o/o(of R): 3579 15588 100
+ [X-CG] R(p) Tot o/o(of R): 5205 15590 100
+ [X-CG] R(p) Tot o/o(of R): 2850 15580 100
+ [X-CG] R(p) Tot o/o(of R): 3502 15580 100
+ [X-CG] R(p) Tot o/o(of R): 2581 15595 100
+ [X-CG] R(p) Tot o/o(of R): 3873 15600 100
+ [X-CG] R(p) Tot o/o(of R): 898 15612 100
+
+ Timing [Min/Max/Average]: 34s/34s/34s
+
+ [07] Local Exchange-Correlation + Non-Local Fock
+ ================================================
+
+ [VXC] Plane waves : 12113
+ [EXS] Plane waves : 12113
+
+ QP @ state[ 1 ] K range: 1 1
+ QP @ state[ 1 ] b range: 5 5
+ QP @ state[ 2 ] K range: 11 12
+ QP @ state[ 2 ] b range: 5 5
+
+ [xc] Functional : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ [xc] LIBXC used to calculate xc functional
+ [WR./02_GW_MPA_rim_rimw//ndb.HF_and_locXC]--------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Fragmentation : no
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Green`s function wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ Total number of QP states : 3
+ Exchange RL vectors : 12113
+ Exchange summation bands : 5
+ RIM RL components : 1
+ RIM random points : 2000000
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [xc] E_xc : -6.263201 [Ha]
+ E_xc : -12.52640 [Ry]
+
+ Local XC kind (lXC) : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ Non-Local XC kind (nlXC) : Hartree-Fock
+
+ Corrections @ K [1] : [eV]
+ <5|nlXC|5> = -9.019376 0.000000 <5|lXC|5> = -6.129056 0.000000
+
+ Corrections @ K [11] : [eV]
+ <5|nlXC|5> = -3.448697 0.000000 <5|lXC|5> = -6.277248 -0.126713E-7
+
+ Corrections @ K [12] : [eV]
+ <5|nlXC|5> = -6.177207 0.000000 <5|lXC|5> = -6.276429 -0.79196E-09
+
+
+ Timing [Min/Max/Average]: 03s/03s/03s
+
+ [08] Dyson equation: Newton solver
+ ==================================
+
+
+ [08.01] RIM-W interpolation
+ ===========================
+
+ metal
+
+ [WARNING] RIM-W works only for 3D or 2D with slab cutoff
+ q_min[ 1 ]: 0.166667 0.000000 0.000000 [rlu]
+ 0.083333 0.000000 0.083333 [iku]
+ q_min[ 2 ]: 0.000000 0.166667 0.000000 [rlu]
+ -0.083333 0.083333 0.000000 [iku]
+ q_min[ 3 ]: 0.000000 0.000000 0.166667 [rlu]
+ 0.000000 -0.083333 0.083333 [iku]
+ G-vectors : 1
+ G-vectors loaded: 9
+ Number of interpolated frequencies: 16
+ [RD./02_GW_MPA_rim_rimw//ndb.Xmpa]----------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 13
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 2093
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ Metallic q --> 0 shape of f
+ 3D Thomas-Fermi const =: 1.899318
+
+
+ [08.02] RIM-W integrals
+ =======================
+
+
+ 8 x (sBL volume) : 0.036008 [a.u.]
+ sBZ random points : 2000000
+ Points outside the sBZ : 16000889
+ RL volume : 0.972224 [a.u.]
+ Integrated volume : 0.972170 [a.u.]
+
+
+ [08.03] RIM integrals
+ =====================
+
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+ start rimw integration
+ metal
+
+ Comparison between head Wc = W - v averages: < Wc > [au] RIM-W/RIM
+
+ < -Wc [Q = 1] > 0.064530 0.005970 * < -Wc [Q = 2] > 0.006712 0.006686
+ < -Wc [Q = 3] > 0.001364 0.001359 * < -Wc [Q = 4] > 0.462711E-3 0.456641E-3
+ < -Wc [Q = 5] > 0.001918 0.001906 * < -Wc [Q = 6] > 0.668560E-3 0.666119E-3
+ < -Wc [Q = 7] > 0.309676E-3 0.308406E-3 * < -Wc [Q = 8] > 0.003053 0.003018
+ < -Wc [Q = 9] > 0.001035 0.001034 * < -Wc [Q = 10] > 0.397794E-3 0.391594E-3
+ < -Wc [Q = 11] > 0.473757E-3 0.472879E-3 * < -Wc [Q = 12] > 0.837297E-3 0.839802E-3
+ < -Wc [Q = 13] > 0.359667E-3 0.359802E-3 * < -Wc [Q = 14] > 0.541452E-3 0.529595E-3
+ < -Wc [Q = 15] > 0.274825E-3 0.275513E-3 * < -Wc [Q = 16] > 0.149289E-3 0.144268E-3
+
+
+ Comparison between head Wc = W - v averages: < Wc > [au] RIM-W/RIM
+
+ < -Wc [G = 1,G`=0] > 0.064530 0.005970
+ [WR./02_GW_MPA_rim_rimw//ndb.RIM_W]---------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ Coulomb cutoff potential : none
+ Screening RL components : 1
+ Screening diagonal only :no
+ RIM random points : 2000000
+ RIM RL volume [a.u.]: 0.972170
+ Eps^-1 reference component : 0
+ Eps^-1 components : 0.000000 0.000000 0.000000
+ RIM anysotropy factor : 0.000000
+ Interpolation of PPA poles at q=0:no
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [08.03.01] G0W0 (W MPA)
+ =======================
+
+ [ GW ] Bands range : 1 20
+ [GW/MPA] G damping [ev]: 0.100000
+
+
+ QP @ state[ 1 ] K range: 1 1
+ QP @ state[ 1 ] b range: 5 5
+ QP @ state[ 2 ] K range: 11 12
+ QP @ state[ 2 ] b range: 5 5
+
+ [RD./02_GW_MPA_rim_rimw//ndb.Xmpa]----------------------------------------------
+ Brillouin Zone Q/K grids (IBZ/BZ) : 16 216 16 216
+ RL vectors : 2093 [WF]
+ Coulomb cutoff potential : none
+ Fragmentation : yes
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Global Gauge : length
+ X matrix size : 13
+ X band range : 1 20
+ X e/h energy range : -1.000000 -1.000000 [eV]
+ X Time ordering : R
+ X Hxc Kernel : HARTREE
+ X Drude frequency : 0.000000 0.000000
+ X poles : 100.0000 [o/o]
+ RL vectors in the sum : 2093
+ [r,Vnl] included : yes
+ Field direction : 0.707107E-5 0.707107E-5 0.00000
+ BZ energy Double Grid : no
+ BZ energy DbGd points : 0
+ BZ Q point size factor : -1.000000
+ X Optical Averaged directions : none
+ [RD./02_GW_MPA_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ MPA interpolation solver:PT
+ [RD./02_GW_MPA_rim_rimw//ndb.Xmpa_fragment_1]-----------------------------------
+ Current Q-pt index : 1
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+ [RD./02_GW_MPA_rim_rimw//ndb.Xmpa_fragment_2]-----------------------------------
+ Current Q-pt index : 2
+ X energy range : 0.0000 108.8455 eV
+ X damping range : 0.027211 2.721138 eV
+ Number of frequencies : 16
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [08.03.02] QP properties and I/O
+ ================================
+
+ Legend (energies in eV)
+ - B : Band - Eo : bare energy
+ - E : QP energy - Z : Renormalization factor
+ - So : Sc(Eo) - S : Sc(E)
+ - dSp: Sc derivative precision
+
+ - lXC: Local XC (Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C))
+ -nlXC: non-Local XC (Hartree-Fock)
+
+ QP [eV] @ K [1] (iku): 0.000000 0.000000 0.000000
+ B=5 Eo= -3.27 E= -3.04 E-Eo= 0.23 Re(Z)=0.52 Im(Z)=-0.087272 nlXC=-9.019376 lXC=-6.129056 So= 3.265017
+
+ QP [eV] @ K [11] (iku): -0.083333 0.416667 -0.166667
+ B=5 Eo= 0.90 E= 0.81 E-Eo= -0.09 Re(Z)=0.64 Im(Z)=-0.012719 nlXC=-3.448697 lXC=-6.277248 So=-2.973295
+
+ QP [eV] @ K [12] (iku): 0.333333 -0.333333 0.166667
+ B=5 Eo= -0.45 E= -0.51 E-Eo= -0.06 Re(Z)=0.65 Im(Z)=-0.010850 nlXC=-6.177207 lXC=-6.276429 So=-0.199833
+
+ [WR./02_GW_MPA_rim_rimw//ndb.QP]------------------------------------------------
+ Lattice constants : 3.995500 3.995500 3.995500
+ Coulomb cutoff potential : none
+ Electronic Temperature : 300.1000 [K]
+ Bosonic Temperature : 300.1000 [K]
+ Green`s function energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ PPA diel. fun. energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ QP tot states : 3
+ GW solver : Newton
+ GW approximation : MPA
+ MPA number of poles : 0.000000
+ RIM G`s : 1
+ RIM random pts : 2000000
+ dS/dw steps : 2
+ dS/dw step : 0.100000 ev
+ X G`s : 13 used
+ X G`s : 13 disk
+ X bands : 1 20
+ X poles : 100.0000 o/o
+ X e/h E range : -1.000000 -1.000000 ev
+ X Hxc Kernel : HARTREE
+ X damping range : 0.027211 2.721138 ev
+ X Steps : 16
+ X BZ energy Double Grid : no
+ X Optical Averaged directions : none
+ Sc/G bands : 1 20
+ Sc/G damping : 0.100000 ev
+ Sc/G propagator order : 1
+ Sc bands terminator : no
+ Sx RL components : 12113
+
+ QP @ state[ 1 ] K range : 1 1
+ QP @ state[ 1 ] b range : 5 5
+ QP @ state[ 2 ] K range : 11 12
+ QP @ state[ 2 ] b range : 5 5
+ GF energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ GF WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ Xs energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ Xs WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
+ - S/N 006552 ---------------------------------------------- v.05.04.00 r.24143 -
+
+ [09] Timing Overview
+ ====================
+
+ Clock: global
+ HF(REDUX) : 0.0000s CPU
+ GW(REDUX) : 0.0000s CPU
+ io_ATMPROJ_pwscf : 0.0000s CPU
+ GW(mpa)_poles_io : 0.0000s CPU ( 16 calls, 0.001 msec avg)
+ io_KB_abinit : 0.0000s CPU
+ Xo (REDUX) : 0.0000s CPU ( 16 calls, 0.001 msec avg)
+ io_COL_CUT : 0.0001s CPU ( 2 calls, 0.026 msec avg)
+ io_Double_Grid : 0.0001s CPU ( 2 calls, 0.040 msec avg)
+ IO_and_Messaging_switch : 0.0001s CPU ( 47 calls, 0.003 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_2_1) : 0.0003s CPU (256 calls, 0.001 msec avg)
+ PP_uspp_init : 0.0004s CPU ( 19 calls, 0.020 msec avg)
+ MATRIX transfer (X_G_finite_q_X_redux_1_1) : 0.0004s CPU (256 calls, 0.001 msec avg)
+ X (REDUX) : 0.0009s CPU ( 16 calls, 0.055 msec avg)
+ io_HF : 0.0050s CPU ( 3 calls, 1.676 msec avg)
+ io_QINDX : 0.0128s CPU ( 2 calls, 6.412 msec avg)
+ io_QP_and_GF : 0.0135s CPU
+ scatter_Gamp : 0.0135s CPU ( 64 calls, 0.211 msec avg)
+ io_GROT : 0.0177s CPU ( 2 calls, 8.862 msec avg)
+ io_DIPOLES : 0.0295s CPU ( 40 calls, 0.737 msec avg)
+ DIPOLE_g_space_proj : 0.0500s CPU ( 16 calls, 3.127 msec avg)
+ SERIAL_lin_system : 0.0562s CPU (256 calls, 0.220 msec avg)
+ LINEAR ALGEBRA : 0.0566s CPU (256 calls, 0.221 msec avg)
+ X (procedure) : 0.0655s CPU ( 16 calls, 4.094 msec avg)
+ RIM-W-coeff : 0.0890s CPU
+ io_KB_pwscf : 0.0915s CPU ( 18 calls, 5.086 msec avg)
+ FFT_setup : 0.1638s CPU ( 18 calls, 9.098 msec avg)
+ GW(mpa)_init : 0.1755s CPU
+ XC_potential_driver : 0.2043s CPU ( 2 calls, 102.161 msec avg)
+ XCo_local : 0.2047s CPU
+ GW(mpa)_poles : 0.2195s CPU ( 16 calls, 13.721 msec avg)
+ io_X : 0.3529s CPU ( 58 calls, 6.085 msec avg)
+ io_WF : 0.4034s CPU (103 calls, 3.916 msec avg)
+ DIPOLE_g_space : 0.4114s CPU
+ WF_load_FFT : 0.5052s CPU ( 19 calls, 26.591 msec avg)
+ io_fragment : 0.5205s CPU (129 calls, 4.035 msec avg)
+ Dipoles : 1.4292s CPU
+ RIM : 2.1544s CPU
+ HF : 2.9995s CPU
+ GW(mpa)_qp_loop : 4.5297s CPU (216 calls, 0.021 sec avg)
+ GW(mpa) : 5.0196s CPU
+ Xo (procedure) : 34.3887s CPU ( 16 calls, 2.149 sec avg)
+ RIM-W : 35.9700s CPU
+
+ [10] Memory Overview
+ ====================
+
+ Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
+ Memory treshold are: 51.20000 [Mb] (basic treshold) 512.0000 [Mb] (SAVEs treshold)
+
+
+ Not deallocated components:
+
+ vslab : 234.3750 [Mb] Host ([08.03] RIM integrals)
+
+ Max memory used : 318.3680 [Mb]
+
+ [11] Game Over & Game summary
+ =============================
+
+ 04/10/2026 at 13:19 yambo @ corvina [start]
+ 04/10/2026 at 13:20 [end]
+
+ Timing [Min/Max/Average]: 01m-23s/01m-23s/01m-23s
+ [Time-Profile]: 01m-23s
+
+ .-ACKNOWLEDGMENT
+ |
+ | The users of YAMBO have little formal obligations with respect to
+ | the YAMBO group (those specified in the GNU General Public
+ | License, http://www.gnu.org/copyleft/gpl.txt). However, it is
+ | common practice in the scientific literature, to acknowledge the
+ | efforts of people that have made the research possible. In this
+ | spirit, please find below the reference we kindly ask you to use
+ | in order to acknowledge YAMBO
+ |
+ | Many-body perturbation theory calculations using the yambo code
+ | D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
+ | M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
+ | M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
+ | J. Phys.: Condens. Matter 31, 325902 (2019).
+ |
+ | Yambo: An ab initio tool for excited state calculations
+ | A. Marini, C. Hogan, M. Grüning, D. Varsano
+ | Computer Physics Communications 180, 1392 (2009).
+ |
+
+ .-Input file yambo.in
+ | HF_and_locXC # [R] Hartree-Fock
+ | gw0 # [R] GW approximation
+ | dyson # [R] Dyson Equation solver
+ | rim_cut # [R] Coulomb potential
+ | rim_w # [R] Screened coulomb potential
+ | em1d # [R][X] Dynamically Screened Interaction
+ | mpa # [R][Xm] Multi Pole Approximation for the Screened Interaction
+ | el_el_corr # [R] Electron-Electron Correlation
+ | ElecTemp= 0.025861 eV # Electronic Temperature
+ | BoseTemp= 0.025861 eV # Bosonic Temperature
+ | #DegFix # Force the code to impose the energy levels to respect their degeneracy
+ | FFTGvecs= 2093 RL # [FFT] Plane-waves
+ | X_and_IO_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
+ | X_Threads= 1 # [OPENMP/X] Number of threads for response functions
+ | DIP_Threads= 1 # [OPENMP/X] Number of threads for dipoles
+ | SX_Threads= 1 # [OPENMP/HF] Number of threads for the X self-energy
+ | SE_Threads= 1 # [OPENMP/GW] Number of threads for self-energy
+ | RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
+ | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
+ | RandGvecW= 1 RL # [RIM-W] Screened interaction RS components (smaller than X matrix)
+ | rimw_type= "metal" # [RIM-W] Screened interaction limit metal/semiconductor/2D Dirac
+ | CUTGeo= "none" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
+ | % CUTBox
+ | 0.000000 | 0.000000 | 0.000000 | # [CUT] [au] Box sides
+ | %
+ | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
+ | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
+ | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
+ | EXXRLvcs= 12113 RL # [XX] Exchange RL components
+ | VXCRLvcs= 12113 RL # [XC] XCpotential RL components
+ | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
+ | % QpntsRXm
+ | 1 | 16 | # [Xm] Transferred momenta
+ | %
+ | % BndsRnXm
+ | 1 | 20 | # [Xm] Polarization function bands
+ | %
+ | NGsBlkXm= 1 Ry # [Xm] Response block size
+ | % LongDrXm
+ | 0.707107E-5 | 0.707107E-5 | 0.00000 # [Xm] [cc] Electric Field
+ | %
+ | EnSampXm= "2l" # [Xm] Frequency sampling in the complex plane ("1l" one line, "2l" two lines)
+ | EnGridXm= "lP" # [Xm] Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)
+ | % EnRngeXm
+ | 0.000000 | 4.000000 | Ha # [Xm] Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used
+ | %
+ | % ImRngeXm
+ | 1.000000 | 1.000000 | Ha # [Xm] Imaginary range
+ | %
+ | % DmRngeXm
+ | 0.100000E-2 | 0.100000 | Ha # [Xm] Damping range
+ | %
+ | ETStpsXm= 16 # [Xm] Total Energy steps
+ | IntSolXm= "PT" # [Xm] MPA interpolation solver ("LA" linear algebra, "PT" Pade-Thiele)
+ | #mpERdb # [Xm] Write to disk MPA poles and residues
+ | % GbndRnge
+ | 1 | 20 | # [GW] G[W] bands range
+ | %
+ | GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
+ | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
+ | %QPkrange # [GW] QP generalized Kpoint/Band indices
+ | 1|1|5|5|
+ | 11|12|5|5|
+ | %
+ | %QPerange # [GW] QP generalized Kpoint/Energy indices
+ | 1|16| 0.000000|-1.000000|
+ | %
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/SAVE/.empty b/TESTS/MAIN/Na_bulk/GW-OPTICS/SAVE/.empty
new file mode 100644
index 000000000..e69de29bb
diff --git a/TESTS/MAIN/Na_bulk/GW-OPTICS/SAVE_converted/.empty b/TESTS/MAIN/Na_bulk/GW-OPTICS/SAVE_converted/.empty
new file mode 100644
index 000000000..e69de29bb