From ecfbf70ce21e9dcfb9d39f0341b8125839f69126 Mon Sep 17 00:00:00 2001 From: EnzoMonino <62063191+EnzoMonino@users.noreply.github.com> Date: Tue, 3 Nov 2020 09:34:26 +0100 Subject: [PATCH] Add output --- output/dBSE@G0W0_methods | 21 ++ output/dBSE@G0W0_options | 18 ++ output/dBSE@G0W0_output | 508 +++++++++++++++++++++++++++++++++++++++ 3 files changed, 547 insertions(+) create mode 100644 output/dBSE@G0W0_methods create mode 100644 output/dBSE@G0W0_options create mode 100644 output/dBSE@G0W0_output diff --git a/output/dBSE@G0W0_methods b/output/dBSE@G0W0_methods new file mode 100644 index 0000000..ec5bd7e --- /dev/null +++ b/output/dBSE@G0W0_methods @@ -0,0 +1,21 @@ +# RHF UHF KS MOM + F T F F +# MP2* MP3 MP2-F12 + F F F +# CCD CCSD CCSD(T) + F F F +# drCCD rCCD lCCD pCCD + F F F F +# CIS* CIS(D) CID CISD + F F F F +# RPA* RPAx* ppRPA + F F F +# G0F2 evGF2 G0F3 evGF3 + F F F F +# G0W0* evGW* qsGW* + T F F +# G0T0 evGT qsGT + F F F +# MCMP2 + F +# * unrestricted version available diff --git a/output/dBSE@G0W0_options b/output/dBSE@G0W0_options new file mode 100644 index 0000000..49df26c --- /dev/null +++ b/output/dBSE@G0W0_options @@ -0,0 +1,18 @@ +# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess + 2000 0.0000001 T 10 1 1 T +# MP: + +# CC: maxSCF thresh DIIS n_diis + 64 0.0000001 T 5 +# spin: TDA singlet triplet spin_conserved spin_flip + T T T F T +# GF: maxSCF thresh DIIS n_diis lin eta renorm + 256 0.00001 T 5 T 0.0 3 +# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 + 256 0.00001 T 5 T 0.00367493 F F F F F +# ACFDT: AC Kx XBS + F F T +# BSE: BSE dBSE dTDA evDyn + T T T F +# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift + 1000000 100000 10 0.3 10000 1234 T diff --git a/output/dBSE@G0W0_output b/output/dBSE@G0W0_output new file mode 100644 index 0000000..e7392c7 --- /dev/null +++ b/output/dBSE@G0W0_output @@ -0,0 +1,508 @@ +15 significant shell pairs computed in 0.000024 seconds +0 +Computed Electron repulsion integrals Integrals in parallel in 0.006196 seconds + + ****************************************************************************************** + * QuAcK QuAcK QuAcK * + * __ __ __ __ __ __ __ __ __ * + * <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ * + * ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / * + *|--------------------------------------------------------------------------------------|* + ****************************************************************************************** + + ---------------------- + Number of atoms 1 + ---------------------- + + ---------------------- +Number of spin-up electron 3 +Number of spin-down electron 1 + Total number of electron 4 + ---------------------- + + ---------------------- +Number of core electron 0 +Number of Rydberg electron 0 + ---------------------- + + ------------------ + Molecular geometry + ------------------ + Atom n. 1 + Z = 4.0000000000 + Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 + + ------------------ + Nuclear repulsion energy = 0.0000000000 + ------------------ + + Gaussian basis set + ------------------ + Atom n. 1 + number of shells 5 + ------------------ + s-type shell with K = 6 + Exponents Contraction + 1264.5856900000 0.0019447576 + 189.9368060000 0.0148350520 + 43.1590890000 0.0720905463 + 12.0986627000 0.2371541500 + 3.8063232200 0.4691986519 + 1.2728903000 0.3565202279 + s-type shell with K = 3 + Exponents Contraction + 3.1964630980 -0.1126487285 + 0.7478133038 -0.2295064079 + 0.2199663302 1.1869167640 + s-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + p-type shell with K = 3 + Exponents Contraction + 3.1964630980 0.0559801998 + 0.7478133038 0.2615506110 + 0.2199663302 0.7939723389 + p-type shell with K = 1 + Exponents Contraction + 0.0823099007 1.0000000000 + ------------------ + Number of shells 5 + ------------------ + + ------------------ + Number of basis functions 9 + ------------------ + + Scaling integrals by 1.0000000000000000 + + Total CPU time for reading integrals = 0.001 seconds + + + Lowdin orthogonalization + + + ************************************************ + * Unrestricted Hartree-Fock calculation * + ************************************************ + + + ---------------------------------------------------------- + | # | E(UHF) | Ex(UHF) | Conv | + ---------------------------------------------------------- + | 1 | -9.9721029045 | -2.0953566404 | 1.000000 | + | 2 | -14.4210226712 | -2.8785772874 | 0.098608 | + | 3 | -14.4953149355 | -2.7893548498 | 0.042250 | + | 4 | -14.5050033288 | -2.7581278709 | 0.016759 | + | 5 | -14.5063217114 | -2.7475342080 | 0.006660 | + | 6 | -14.5065144688 | -2.7437993990 | 0.002675 | + | 7 | -14.5065445914 | -2.7424416130 | 0.001086 | + | 8 | -14.5065495355 | -2.7419354626 | 0.000444 | + | 9 | -14.5065503733 | -2.7417426132 | 0.000183 | + | 10 | -14.5065505181 | -2.7416677103 | 0.000076 | + | 11 | -14.5065505434 | -2.7416381324 | 0.000032 | + | 12 | -14.5065505478 | -2.7416262892 | 0.000013 | + | 13 | -14.5065505486 | -2.7416214930 | 0.000006 | + | 14 | -14.5065505487 | -2.7416195330 | 0.000002 | + | 15 | -14.5065505488 | -2.7416187262 | 0.000001 | + | 16 | -14.5065505488 | -2.7416183923 | 0.000000 | + | 17 | -14.5065505488 | -2.7416182535 | 0.000000 | + | 18 | -14.5065505488 | -2.7416181957 | 0.000000 | + ---------------------------------------------------------- + + ------------------------------------------------- + Summary + ------------------------------------------------- + One-electron energy: -18.9311389165 au + One-electron a energy: -10.9912119933 au + One-electron b energy: -7.9399269232 au + Kinetic energy: 14.5581042628 au + Kinetic a energy: 7.7845610378 au + Kinetic b energy: 6.7735432250 au + Potential energy: -33.4892431793 au + Potential a energy: -18.7757730311 au + Potential b energy: -14.7134701482 au + ------------------------------------------------- + Two-electron energy: 4.4245883678 au + Two-electron aa energy: 1.1932336284 au + Two-electron ab energy: 3.2313547394 au + Two-electron bb energy: 0.0000000000 au + Coulomb energy: 7.1662065635 au + Coulomb aa energy: 2.7997526399 au + Coulomb ab energy: 3.2313547394 au + Coulomb bb energy: 1.1350991842 au + Exchange energy: -2.7416181957 au + Exchange a energy: -1.6065190115 au + Exchange b energy: -1.1350991842 au + ------------------------------------------------- + Electronic energy: -14.5065505488 au + Nuclear repulsion: 0.0000000000 au + UHF energy: -14.5065505488 au + ------------------------------------------------- + UHF HOMO a energy: -6.448889 eV + UHF LUMO a energy: 1.306653 eV + UHF HOMOa-LUMOa gap: 7.755542 eV + ------------------------------------------------- + UHF HOMO b energy: -128.126772 eV + UHF LUMO b energy: 0.905889 eV + UHF HOMOb-LUMOb gap : 129.032661 eV + ------------------------------------------------- + S (exact) : 3.000000 + S : 3.000000 + (exact) : 2.000000 + : 2.000000 + ------------------------------------------------- + Dipole moment (Debye) + X Y Z Tot. + 0.000000 0.000000 0.000000 0.000000 + ------------------------------------------------- + + ----------------------------------------- + UHF spin-up orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99757840 0.22433488 0.00000000 0.00000000 0.00000000 + 2 0.01808137 -0.35232016 0.00000000 0.00000000 0.00000000 + 3 -0.00536995 -0.70063722 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.53634002 -0.01964709 0.03642320 + 5 0.00000000 0.00000000 0.00000000 0.27808757 0.15000360 + 6 0.00000000 0.00000000 0.07085886 -0.14871138 0.27569194 + 7 0.00000000 0.00000000 -0.54886156 -0.04729676 0.08768216 + 8 0.00000000 0.00000000 0.00000000 0.66944480 0.36110615 + 9 0.00000000 0.00000000 0.07251316 -0.35799535 0.66367777 + 6 7 8 9 + 1 0.00000000 -0.00978671 0.00000000 0.00000000 + 2 0.00000000 -2.00710393 0.00000000 0.00000000 + 3 0.00000000 1.92140976 0.00000000 0.00000000 + 4 1.22142423 0.00000000 0.01122086 0.17094564 + 5 0.00000000 0.00000000 1.30515347 -0.08567021 + 6 -0.16136914 0.00000000 0.08493219 1.29391003 + 7 -1.21584899 0.00000000 -0.00952235 -0.14506949 + 8 0.00000000 0.00000000 -1.10759159 0.07270226 + 9 0.16063256 0.00000000 -0.07207595 -1.09805008 + + ----------------------------------------- + UHF spin-down orbital coefficients + ----------------------------------------- + 1 2 3 4 5 + 1 0.99781793 -0.22129021 0.00000000 0.00000000 0.00000000 + 2 0.01770722 -0.02073430 0.00000000 0.00000000 0.00000000 + 3 -0.00612257 1.04026501 0.00000000 0.00000000 0.00000000 + 4 0.00000000 0.00000000 -0.01285725 0.02043569 0.14863214 + 5 0.00000000 0.00000000 0.15602453 0.09816389 0.00000000 + 6 0.00000000 0.00000000 -0.09731824 0.15468043 -0.01963662 + 7 0.00000000 0.00000000 -0.06048857 0.09614229 0.88576256 + 8 0.00000000 0.00000000 0.73403704 0.46182436 0.00000000 + 9 0.00000000 0.00000000 -0.45784591 0.72771357 -0.11702302 + 6 7 8 9 + 1 0.00000000 0.00000000 0.03121871 0.00000000 + 2 0.00000000 0.00000000 -2.03768966 0.00000000 + 3 0.00000000 0.00000000 1.76083731 0.00000000 + 4 -0.00959284 0.17431589 0.00000000 -1.32568709 + 5 -1.33088497 -0.07324037 0.00000000 0.00000000 + 6 -0.07260943 1.31941986 0.00000000 0.17514389 + 7 0.00740452 -0.13455091 0.00000000 0.99747805 + 8 1.02728315 0.05653276 0.00000000 0.00000000 + 9 0.05604575 -1.01843347 0.00000000 -0.13178237 + + --------------------------------------- + UHF spin-up orbital energies + --------------------------------------- + 1 + 1 -4.74712616 + 2 -0.38927141 + 3 -0.23699229 + 4 0.04801863 + 5 0.04801863 + 6 0.39370428 + 7 0.40988920 + 8 0.43513796 + 9 0.43513796 + + --------------------------------------- + UHF spin-down orbital energies + --------------------------------------- + 1 + 1 -4.70857207 + 2 0.03329080 + 3 0.12673661 + 4 0.12673661 + 5 0.15961124 + 6 0.47922281 + 7 0.47922281 + 8 0.49186357 + 9 0.51235955 + + Total CPU time for UHF = 0.001 seconds + + + AO to MO transformation... Please be patient + + Total CPU time for AO to MO transformation = 0.001 seconds + + + ************************************************ + | One-shot G0W0 calculation | + | *** Unrestricted version *** | + ************************************************ + + Tamm-Dancoff approximation activated! + + + ------------------------------------------------------------- + RPA@UHF calculation: spin-conserved manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | 0.301673 | 8.208931 | + | 2 | 0.301673 | 8.208931 | + | 3 | 0.495256 | 13.476595 | + | 4 | 0.495256 | 13.476595 | + | 5 | 0.664016 | 18.068786 | + | 6 | 0.678515 | 18.463337 | + | 7 | 0.681585 | 18.546884 | + | 8 | 0.681585 | 18.546884 | + | 9 | 0.806855 | 21.955648 | + | 10 | 0.855869 | 23.289381 | + | 11 | 0.856160 | 23.297299 | + | 12 | 0.856160 | 23.297299 | + | 13 | 4.760931 | 129.551529 | + | 14 | 4.798555 | 130.575320 | + | 15 | 4.798555 | 130.575320 | + | 16 | 4.837455 | 131.633855 | + | 17 | 4.837455 | 131.633855 | + | 18 | 4.869807 | 132.514190 | + | 19 | 5.156163 | 140.306330 | + | 20 | 5.167652 | 140.618962 | + ------------------------------------------------------------- + + *** Quasiparticle energies obtained by linearization *** + + -------------------------------------------------------------------------------------------------------------------------------- + Unrestricted one-shot G0W0 calculation (eV) + -------------------------------------------------------------------------------------------------------------------------------- +| | e_HF | Sig_c | Z | e_QP | +| #| up dw | up dw | up dw | up dw | + -------------------------------------------------------------------------------------------------------------------------------- +| 1| -129.175882 -128.126772| 2.972974 2.868076| 0.892301 0.897159| -126.523094 -125.553653| +| 2| -10.592615 0.905889| 0.016891 -0.741062| 0.969734 0.965457| -10.576234 0.190425| +| 3| -6.448889 3.448679| 0.168181 -0.447188| 0.979999 0.970408| -6.284072 3.014724| +| 4| 1.306653 3.448679| -0.110841 -0.447188| 0.984833 0.970408| 1.197494 3.014724| +| 5| 1.306653 4.343243| -0.110841 -0.262704| 0.984833 0.985031| 1.197494 4.084472| +| 6| 10.713239 13.040317| -0.220768 -1.209004| 0.978456 0.791743| 10.497227 12.083096| +| 7| 11.153653 13.040317| -0.418786 -1.209004| 0.966367 0.791743| 10.748952 12.083096| +| 8| 11.840707 13.384290| -0.818342 -1.142127| 0.945109 0.916762| 11.067284 12.337231| +| 9| 11.840707 13.942014| -0.818342 -1.085519| 0.945109 0.926119| 11.067284 12.936694| + -------------------------------------------------------------------------------------------------------------------------------- + G0W0 HOMO energy (eV): -6.284072 + G0W0 LUMO energy (eV): 0.190425 + G0W0 HOMO-LUMO gap (eV): 6.474497 + -------------------------------------------------------------------------------------------------------------------------------- + RPA@G0W0 total energy = -14.518568 + RPA@G0W0 correlation energy = -0.012018 + -------------------------------------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------- + BSE@UGW calculation: spin-flip manifold + ------------------------------------------------------------- + | State | Excitation energy (au) | Excitation energy (eV) | + ------------------------------------------------------------- + | 1 | -0.084532 | -2.300242 | + | 2 | 0.003653 | 0.099402 | + | 3 | 0.068619 | 1.867213 | + | 4 | 0.068619 | 1.867213 | + | 5 | 0.143001 | 3.891249 | + | 6 | 0.201811 | 5.491558 | + | 7 | 0.201811 | 5.491558 | + | 8 | 0.259908 | 7.072443 | + | 9 | 0.365209 | 9.937851 | + | 10 | 0.377346 | 10.268119 | + | 11 | 0.380302 | 10.348538 | + | 12 | 0.380302 | 10.348538 | + | 13 | 0.514626 | 14.003674 | + | 14 | 0.514626 | 14.003674 | + | 15 | 0.560391 | 15.249025 | + | 16 | 0.564795 | 15.368849 | + | 17 | 4.226223 | 115.001373 | + | 18 | 4.242892 | 115.454980 | + | 19 | 4.242892 | 115.454980 | + | 20 | 4.367893 | 118.856432 | + ------------------------------------------------------------- + + ------------------------------------------------------------- + Excitation n. 1: -2.300242 eV f = 0.0000 = 0.0037 + ------------------------------------------------------------- + 2A -> 5B = 0.195866 + 3A -> 2B = 0.970045 + 3A -> 8B = -0.120588 + + ------------------------------------------------------------- + Excitation n. 2: 0.099402 eV f = 0.0000 = 1.9985 + ------------------------------------------------------------- + 2A -> 2B = 0.707214 + 2A -> 8B = -0.106883 + 3A -> 5B = 0.674487 + 3A -> 9B = -0.183005 + + ------------------------------------------------------------- + Excitation n. 3: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = 0.381148 + 3A -> 4B = -0.908506 + 3A -> 7B = -0.167192 + + ------------------------------------------------------------- + Excitation n. 4: 1.867213 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.908506 + 3A -> 4B = -0.381148 + 3A -> 6B = 0.167192 + + ------------------------------------------------------------- + Excitation n. 5: 3.891249 eV f = 0.0000 = 0.0234 + ------------------------------------------------------------- + 2A -> 2B = -0.686629 + 3A -> 5B = 0.717296 + + ------------------------------------------------------------- + Excitation n. 6: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = -0.976791 + 2A -> 6B = 0.163785 + 2A -> 7B = 0.128946 + + ------------------------------------------------------------- + Excitation n. 7: 5.491558 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 4B = -0.976791 + 2A -> 6B = 0.128946 + 2A -> 7B = -0.163785 + + ------------------------------------------------------------- + Excitation n. 8: 7.072443 eV f = 0.0000 = 0.0133 + ------------------------------------------------------------- + 2A -> 5B = -0.958868 + 2A -> 9B = 0.190086 + 3A -> 2B = 0.210445 + + ------------------------------------------------------------- + Excitation n. 9: 9.937851 eV f = 0.0000 = 0.9834 + ------------------------------------------------------------- + 2A -> 2B = 0.125265 + 2A -> 8B = 0.287586 + 3A -> 5B = 0.167806 + 3A -> 9B = 0.934578 + + ------------------------------------------------------------- + Excitation n. 10: 10.268119 eV f = 0.0000 = 0.9972 + ------------------------------------------------------------- + 2A -> 9B = 0.305560 + 3A -> 2B = 0.121316 + 3A -> 8B = 0.939179 + + ------------------------------------------------------------- + Excitation n. 11: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 3B = -0.140210 + 3A -> 6B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 12: 10.348538 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 3A -> 4B = 0.140210 + 3A -> 7B = -0.985209 + + ------------------------------------------------------------- + Excitation n. 13: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.166773 + 2A -> 4B = 0.125060 + 2A -> 6B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 14: 14.003674 eV f = 0.0000 = 1.0000 + ------------------------------------------------------------- + 2A -> 3B = 0.125060 + 2A -> 4B = -0.166773 + 2A -> 7B = 0.977677 + + ------------------------------------------------------------- + Excitation n. 15: 15.249025 eV f = 0.0000 = 0.9948 + ------------------------------------------------------------- + 2A -> 2B = -0.112678 + 2A -> 8B = -0.946739 + 3A -> 9B = 0.297646 + + ------------------------------------------------------------- + Excitation n. 16: 15.368849 eV f = 0.0000 = 0.9857 + ------------------------------------------------------------- + 2A -> 5B = -0.179874 + 2A -> 9B = -0.929728 + 3A -> 8B = 0.321310 + + ------------------------------------------------------------- + Excitation n. 17: 115.001373 eV f = 0.0000 = 1.0172 + ------------------------------------------------------------- + 1A -> 2B = -0.950651 + 1A -> 8B = 0.310233 + + ------------------------------------------------------------- + Excitation n. 18: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.679768 + 1A -> 5B = 0.568999 + 1A -> 8B = -0.142778 + 1A -> 9B = 0.440193 + + ------------------------------------------------------------- + Excitation n. 19: 115.454980 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 4B = -0.568999 + 1A -> 5B = -0.679768 + 1A -> 8B = -0.440193 + 1A -> 9B = -0.142778 + + ------------------------------------------------------------- + Excitation n. 20: 118.856432 eV f = 0.0000 = 2.0000 + ------------------------------------------------------------- + 1A -> 3B = 0.621799 + 1A -> 4B = -0.570321 + 1A -> 6B = -0.112937 + 1A -> 7B = -0.524731 + +Thomas-Reiche-Kuhn sum rule = 0.000000 + + + *** dynamical TDA activated *** + + --------------------------------------------------------------------------------------------------- + First-order dynamical correction to static Bethe-Salpeter excitation energies + --------------------------------------------------------------------------------------------------- + BSE neutral excitation must be lower than the GW gap = 6.474497 eV + --------------------------------------------------------------------------------------------------- + # Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV) + --------------------------------------------------------------------------------------------------- + 1 -2.300242 -2.514146 -0.213904 1.014404 + 2 0.099402 -0.151189 -0.250591 1.013468 + 3 1.867213 1.723326 -0.143887 1.011906 + 4 1.867213 1.723326 -0.143887 1.011906 + 5 3.891249 3.748669 -0.142581 1.013889 + 6 5.491558 5.310106 -0.181452 1.013155 + 7 5.491558 5.310106 -0.181452 1.013155 + 8 7.072443 6.910211 -0.162232 1.013494 + 9 9.937851 9.695362 -0.242489 1.014455 + 10 10.268119 10.083710 -0.184410 1.010499 + --------------------------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000 + Tr@BSE@UG0W0 correlation energy = 0.0000000000 + Tr@BSE@UG0W0 total energy = -14.5065505488 + ------------------------------------------------------------------------------- + + Total CPU time for G0W0 = 0.003 seconds + + Total CPU time for QuAcK = 0.006 seconds +