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 + -0.3925154 + 0 + -0.5937727 + 0 + -0.3967524 + 0 + -0.5470141 + 0 + -0.5645029 + 0 + -0.5510642 + 3.72529E-09 + -0.5743076 + 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 @@ + 0.7197148 + -0.01215671 + 0.7170059 + -0.01227638 + 0.7117301 + -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 @@ + 0.01868493 + 0.001690405 + 0.0005113389 + 0 + 0 + 0 + 0 + 0 + 0 + 0 + 0 + 0 + 0.004559488 + 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+ 5.405702 + 0 + 4.755844 + 0 + 4.499727 + 0 + 4.647808 + 0 + 4.755844 + 0 + 4.499727 + 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/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 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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 + + + + + + 4.21121687443E-04 4.31782433716E-04 4.42713058066E-04 4.53920392488E-04 + 4.65411441933E-04 4.77193388679E-04 4.89273596827E-04 5.01659616900E-04 + 5.14359190564E-04 5.27380255466E-04 5.40730950195E-04 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4.85296160717E-20 1.45032330464E-20 4.20163810002E-21 1.17903101170E-21 + 3.20208494919E-22 8.40970761377E-23 2.13402577833E-23 5.22769332541E-24 + 1.23516111552E-24 2.81217126743E-25 6.16390715485E-26 1.29941471374E-26 + 2.63200959352E-27 5.11722994263E-28 9.53979040822E-29 1.70347760005E-29 + 2.91040400051E-30 4.75229031563E-31 7.40775764308E-32 1.10101532032E-32 + 1.55847022309E-33 2.09828612355E-34 2.68374270214E-35 + 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 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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 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1.0834277519E-01 1.0771332110E-01 1.0708644048E-01 1.0646213792E-01 + 1.0584041734E-01 1.0522128202E-01 1.0460473461E-01 1.0399077383E-01 + 1.0337938530E-01 1.0277059160E-01 1.0216439559E-01 1.0156079948E-01 + 1.0095980487E-01 1.0036141267E-01 9.9765619598E-02 9.9172408746E-02 + 9.8581802394E-02 9.7993801878E-02 9.7408407909E-02 9.6825620574E-02 + 9.6245439330E-02 9.5667861199E-02 9.5092862628E-02 9.4520467726E-02 + 9.3950676505E-02 9.3383488370E-02 + + 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