diff --git a/output/Be/BSE@G0W0_methods b/output/Be/BSE@G0W0_methods index ec5bd7e..8192f22 100644 --- a/output/Be/BSE@G0W0_methods +++ b/output/Be/BSE@G0W0_methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD CCSD CCSD(T) @@ -9,11 +9,11 @@ # CIS* CIS(D) CID CISD F F F F # RPA* RPAx* ppRPA - F F F + F F F # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0* evGW* qsGW* - T F F + T F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/output/Be/BSE@G0W0_options b/output/Be/BSE@G0W0_options index 93c5470..a433c62 100644 --- a/output/Be/BSE@G0W0_options +++ b/output/Be/BSE@G0W0_options @@ -1,18 +1,18 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess - 2000 0.0000001 T 10 1 1 T + 900 0.0000001 T 5 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 + 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 +# 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 F F F + T F F F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/BSE@G0W0_output b/output/Be/BSE@G0W0_output index 7e237b9..337c298 100644 --- a/output/Be/BSE@G0W0_output +++ b/output/Be/BSE@G0W0_output @@ -1,6 +1,6 @@ -15 significant shell pairs computed in 0.000062 seconds +15 significant shell pairs computed in 0.000022 seconds 0 -Computed Electron repulsion integrals Integrals in parallel in 0.008236 seconds +Computed Electron repulsion integrals Integrals in parallel in 0.007671 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * @@ -126,10 +126,10 @@ Number of Rydberg electron 0 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 + Hartree energy: 7.1662065635 au + Hartree aa energy: 2.7997526399 au + Hartree ab energy: 3.2313547394 au + Hartree bb energy: 1.1350991842 au Exchange energy: -2.7416181957 au Exchange a energy: -1.6065190115 au Exchange b energy: -1.1350991842 au @@ -293,12 +293,14 @@ Number of Rydberg electron 0 | 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 + UG0W0 HOMO energy: -6.284072 eV + UG0W0 LUMO energy: 0.190425 eV + UG0W0 HOMO-LUMO gap : 6.474497 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@G0W0 total energy = -14.518568 - RPA@G0W0 correlation energy = -0.012018 + RPA@UG0W0 total energy : -14.518568 au + RPA@UG0W0 correlation energy: -0.012018 au + GM@UG0W0 total energy : -14.528815 au + GM@UG0W0 correlation energy: -0.022265 au -------------------------------------------------------------------------------------------------------------------------------- @@ -480,7 +482,7 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Tr@BSE@UG0W0 total energy = -14.5065505488 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 0.001 seconds + Total CPU time for G0W0 = 0.002 seconds Total CPU time for QuAcK = 0.005 seconds diff --git a/output/Be/BSE@evGW_methods b/output/Be/BSE@evGW_methods index 5f9ed7d..968b1ba 100644 --- a/output/Be/BSE@evGW_methods +++ b/output/Be/BSE@evGW_methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD CCSD CCSD(T) @@ -9,11 +9,11 @@ # CIS* CIS(D) CID CISD F F F F # RPA* RPAx* ppRPA - F F F + F F F # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0* evGW* qsGW* - T T F + T T F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/output/Be/BSE@evGW_options b/output/Be/BSE@evGW_options index 93c5470..a433c62 100644 --- a/output/Be/BSE@evGW_options +++ b/output/Be/BSE@evGW_options @@ -1,18 +1,18 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess - 2000 0.0000001 T 10 1 1 T + 900 0.0000001 T 5 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 + 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 +# 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 F F F + T F F F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/BSE@evGW_output b/output/Be/BSE@evGW_output index fd8d17a..f6d7436 100644 --- a/output/Be/BSE@evGW_output +++ b/output/Be/BSE@evGW_output @@ -1,6 +1,6 @@ -15 significant shell pairs computed in 0.000031 seconds +15 significant shell pairs computed in 0.000022 seconds 0 -Computed Electron repulsion integrals Integrals in parallel in 0.009087 seconds +Computed Electron repulsion integrals Integrals in parallel in 0.006110 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * @@ -126,10 +126,10 @@ Number of Rydberg electron 0 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 + Hartree energy: 7.1662065635 au + Hartree aa energy: 2.7997526399 au + Hartree ab energy: 3.2313547394 au + Hartree bb energy: 1.1350991842 au Exchange energy: -2.7416181957 au Exchange a energy: -1.6065190115 au Exchange b energy: -1.1350991842 au @@ -293,12 +293,14 @@ Number of Rydberg electron 0 | 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 + UG0W0 HOMO energy: -6.284072 eV + UG0W0 LUMO energy: 0.190425 eV + UG0W0 HOMO-LUMO gap : 6.474497 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@G0W0 total energy = -14.518568 - RPA@G0W0 correlation energy = -0.012018 + RPA@UG0W0 total energy : -14.518568 au + RPA@UG0W0 correlation energy: -0.012018 au + GM@UG0W0 total energy : -14.528815 au + GM@UG0W0 correlation energy: -0.022265 au -------------------------------------------------------------------------------------------------------------------------------- @@ -480,7 +482,7 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Tr@BSE@UG0W0 total energy = -14.5065505488 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 0.001 seconds + Total CPU time for G0W0 = 0.002 seconds ************************************************ @@ -508,12 +510,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 0 Convergence = 0.01378 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.279070 - evGW LUMO energy (eV): 0.160741 - evGW HOMO-LUMO gap (eV): 6.439811 + evGW HOMO energy: -6.279070 eV + evGW LUMO energy: 0.160741 eV + evGW HOMO-LUMO gap : 6.439811 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518568 - RPA@evGW correlation energy = -0.012018 + RPA@evGW total energy : -14.518568 au + RPA@evGW correlation energy: -0.012018 au + GM@evGW total energy : -14.529200 au + GM@evGW correlation energy: -0.022649 au -------------------------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------------------------- @@ -535,12 +539,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 1 Convergence = 0.00065 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.278960 - evGW LUMO energy (eV): 0.159696 - evGW HOMO-LUMO gap (eV): 6.438656 + evGW HOMO energy: -6.278960 eV + evGW LUMO energy: 0.159696 eV + evGW HOMO-LUMO gap : 6.438656 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518582 - RPA@evGW correlation energy = -0.012032 + RPA@evGW total energy : -14.518582 au + RPA@evGW correlation energy: -0.012032 au + GM@evGW total energy : -14.529225 au + GM@evGW correlation energy: -0.022674 au -------------------------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------------------------- @@ -562,12 +568,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 2 Convergence = 0.00013 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.278957 - evGW LUMO energy (eV): 0.159654 - evGW HOMO-LUMO gap (eV): 6.438611 + evGW HOMO energy: -6.278957 eV + evGW LUMO energy: 0.159654 eV + evGW HOMO-LUMO gap : 6.438611 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518582 - RPA@evGW correlation energy = -0.012032 + RPA@evGW total energy : -14.518582 au + RPA@evGW correlation energy: -0.012032 au + GM@evGW total energy : -14.529226 au + GM@evGW correlation energy: -0.022675 au -------------------------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------------------------- @@ -589,12 +597,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 3 Convergence = 0.00003 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.278957 - evGW LUMO energy (eV): 0.159660 - evGW HOMO-LUMO gap (eV): 6.438617 + evGW HOMO energy: -6.278957 eV + evGW LUMO energy: 0.159660 eV + evGW HOMO-LUMO gap : 6.438617 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518582 - RPA@evGW correlation energy = -0.012032 + RPA@evGW total energy : -14.518582 au + RPA@evGW correlation energy: -0.012032 au + GM@evGW total energy : -14.529226 au + GM@evGW correlation energy: -0.022675 au -------------------------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------------------------- @@ -616,12 +626,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 4 Convergence = 0.00001 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.278957 - evGW LUMO energy (eV): 0.159659 - evGW HOMO-LUMO gap (eV): 6.438616 + evGW HOMO energy: -6.278957 eV + evGW LUMO energy: 0.159659 eV + evGW HOMO-LUMO gap : 6.438616 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518582 - RPA@evGW correlation energy = -0.012032 + RPA@evGW total energy : -14.518582 au + RPA@evGW correlation energy: -0.012032 au + GM@evGW total energy : -14.529226 au + GM@evGW correlation energy: -0.022675 au -------------------------------------------------------------------------------------------------------------------------------- @@ -802,10 +814,10 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 ------------------------------------------------------------------------------- - Tr@BSE@evUGW correlation energy (spin-conserved) =******************** + Tr@BSE@evUGW correlation energy (spin-conserved) = 0.0000000000 Tr@BSE@evUGW correlation energy (spin-flip) = -0.0000000000 - Tr@BSE@evUGW correlation energy =******************** - Tr@BSE@evUGW total energy =******************** + Tr@BSE@evUGW correlation energy = -0.0000000000 + Tr@BSE@evUGW total energy = -14.5065505488 ------------------------------------------------------------------------------- Total CPU time for evGW = 0.003 seconds diff --git a/output/Be/dBSE@G0W0_methods b/output/Be/dBSE@G0W0_methods index ec5bd7e..dd79e4d 100644 --- a/output/Be/dBSE@G0W0_methods +++ b/output/Be/dBSE@G0W0_methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD CCSD CCSD(T) @@ -9,11 +9,11 @@ # CIS* CIS(D) CID CISD F F F F # RPA* RPAx* ppRPA - F F F + F F F # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0* evGW* qsGW* - T F F + T F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/output/Be/dBSE@G0W0_options b/output/Be/dBSE@G0W0_options index 49df26c..3b8468b 100644 --- a/output/Be/dBSE@G0W0_options +++ b/output/Be/dBSE@G0W0_options @@ -1,18 +1,18 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess - 2000 0.0000001 T 10 1 1 T + 900 0.0000001 T 5 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 + 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 +# 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 + T T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/dBSE@G0W0_output b/output/Be/dBSE@G0W0_output index e7392c7..d3e8440 100644 --- a/output/Be/dBSE@G0W0_output +++ b/output/Be/dBSE@G0W0_output @@ -1,6 +1,6 @@ -15 significant shell pairs computed in 0.000024 seconds +15 significant shell pairs computed in 0.000021 seconds 0 -Computed Electron repulsion integrals Integrals in parallel in 0.006196 seconds +Computed Electron repulsion integrals Integrals in parallel in 0.005558 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * @@ -126,10 +126,10 @@ Number of Rydberg electron 0 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 + Hartree energy: 7.1662065635 au + Hartree aa energy: 2.7997526399 au + Hartree ab energy: 3.2313547394 au + Hartree bb energy: 1.1350991842 au Exchange energy: -2.7416181957 au Exchange a energy: -1.6065190115 au Exchange b energy: -1.1350991842 au @@ -293,12 +293,14 @@ Number of Rydberg electron 0 | 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 + UG0W0 HOMO energy: -6.284072 eV + UG0W0 LUMO energy: 0.190425 eV + UG0W0 HOMO-LUMO gap : 6.474497 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@G0W0 total energy = -14.518568 - RPA@G0W0 correlation energy = -0.012018 + RPA@UG0W0 total energy : -14.518568 au + RPA@UG0W0 correlation energy: -0.012018 au + GM@UG0W0 total energy : -14.528815 au + GM@UG0W0 correlation energy: -0.022265 au -------------------------------------------------------------------------------------------------------------------------------- @@ -502,7 +504,7 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Tr@BSE@UG0W0 total energy = -14.5065505488 ------------------------------------------------------------------------------- - Total CPU time for G0W0 = 0.003 seconds + Total CPU time for G0W0 = 0.002 seconds Total CPU time for QuAcK = 0.006 seconds diff --git a/output/Be/dBSE@evGW_methods b/output/Be/dBSE@evGW_methods index 5f9ed7d..3f29be3 100644 --- a/output/Be/dBSE@evGW_methods +++ b/output/Be/dBSE@evGW_methods @@ -1,5 +1,5 @@ # RHF UHF KS MOM - F T F F + F T F F # MP2* MP3 MP2-F12 F F F # CCD CCSD CCSD(T) @@ -9,11 +9,11 @@ # CIS* CIS(D) CID CISD F F F F # RPA* RPAx* ppRPA - F F F + F F F # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0* evGW* qsGW* - T T F + T T F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/output/Be/dBSE@evGW_options b/output/Be/dBSE@evGW_options index 49df26c..3b8468b 100644 --- a/output/Be/dBSE@evGW_options +++ b/output/Be/dBSE@evGW_options @@ -1,18 +1,18 @@ # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess - 2000 0.0000001 T 10 1 1 T + 900 0.0000001 T 5 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 + 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 +# 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 + T T T F # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/output/Be/dBSE@evGW_output b/output/Be/dBSE@evGW_output index 1a77511..1197871 100644 --- a/output/Be/dBSE@evGW_output +++ b/output/Be/dBSE@evGW_output @@ -1,6 +1,6 @@ -15 significant shell pairs computed in 0.000025 seconds +15 significant shell pairs computed in 0.000026 seconds 0 -Computed Electron repulsion integrals Integrals in parallel in 0.005933 seconds +Computed Electron repulsion integrals Integrals in parallel in 0.006076 seconds ****************************************************************************************** * QuAcK QuAcK QuAcK * @@ -126,10 +126,10 @@ Number of Rydberg electron 0 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 + Hartree energy: 7.1662065635 au + Hartree aa energy: 2.7997526399 au + Hartree ab energy: 3.2313547394 au + Hartree bb energy: 1.1350991842 au Exchange energy: -2.7416181957 au Exchange a energy: -1.6065190115 au Exchange b energy: -1.1350991842 au @@ -293,12 +293,14 @@ Number of Rydberg electron 0 | 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 + UG0W0 HOMO energy: -6.284072 eV + UG0W0 LUMO energy: 0.190425 eV + UG0W0 HOMO-LUMO gap : 6.474497 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@G0W0 total energy = -14.518568 - RPA@G0W0 correlation energy = -0.012018 + RPA@UG0W0 total energy : -14.518568 au + RPA@UG0W0 correlation energy: -0.012018 au + GM@UG0W0 total energy : -14.528815 au + GM@UG0W0 correlation energy: -0.022265 au -------------------------------------------------------------------------------------------------------------------------------- @@ -530,12 +532,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 0 Convergence = 0.01378 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.279070 - evGW LUMO energy (eV): 0.160741 - evGW HOMO-LUMO gap (eV): 6.439811 + evGW HOMO energy: -6.279070 eV + evGW LUMO energy: 0.160741 eV + evGW HOMO-LUMO gap : 6.439811 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518568 - RPA@evGW correlation energy = -0.012018 + RPA@evGW total energy : -14.518568 au + RPA@evGW correlation energy: -0.012018 au + GM@evGW total energy : -14.529200 au + GM@evGW correlation energy: -0.022649 au -------------------------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------------------------- @@ -557,12 +561,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 1 Convergence = 0.00065 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.278960 - evGW LUMO energy (eV): 0.159696 - evGW HOMO-LUMO gap (eV): 6.438656 + evGW HOMO energy: -6.278960 eV + evGW LUMO energy: 0.159696 eV + evGW HOMO-LUMO gap : 6.438656 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518582 - RPA@evGW correlation energy = -0.012032 + RPA@evGW total energy : -14.518582 au + RPA@evGW correlation energy: -0.012032 au + GM@evGW total energy : -14.529225 au + GM@evGW correlation energy: -0.022674 au -------------------------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------------------------- @@ -584,12 +590,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 2 Convergence = 0.00013 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.278957 - evGW LUMO energy (eV): 0.159654 - evGW HOMO-LUMO gap (eV): 6.438611 + evGW HOMO energy: -6.278957 eV + evGW LUMO energy: 0.159654 eV + evGW HOMO-LUMO gap : 6.438611 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518582 - RPA@evGW correlation energy = -0.012032 + RPA@evGW total energy : -14.518582 au + RPA@evGW correlation energy: -0.012032 au + GM@evGW total energy : -14.529226 au + GM@evGW correlation energy: -0.022675 au -------------------------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------------------------- @@ -611,12 +619,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 3 Convergence = 0.00003 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.278957 - evGW LUMO energy (eV): 0.159660 - evGW HOMO-LUMO gap (eV): 6.438617 + evGW HOMO energy: -6.278957 eV + evGW LUMO energy: 0.159660 eV + evGW HOMO-LUMO gap : 6.438617 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518582 - RPA@evGW correlation energy = -0.012032 + RPA@evGW total energy : -14.518582 au + RPA@evGW correlation energy: -0.012032 au + GM@evGW total energy : -14.529226 au + GM@evGW correlation energy: -0.022675 au -------------------------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------------------------- @@ -638,12 +648,14 @@ Thomas-Reiche-Kuhn sum rule = 0.000000 Iteration 4 Convergence = 0.00001 -------------------------------------------------------------------------------------------------------------------------------- - evGW HOMO energy (eV): -6.278957 - evGW LUMO energy (eV): 0.159659 - evGW HOMO-LUMO gap (eV): 6.438616 + evGW HOMO energy: -6.278957 eV + evGW LUMO energy: 0.159659 eV + evGW HOMO-LUMO gap : 6.438616 eV -------------------------------------------------------------------------------------------------------------------------------- - RPA@evGW total energy = -14.518582 - RPA@evGW correlation energy = -0.012032 + RPA@evGW total energy : -14.518582 au + RPA@evGW correlation energy: -0.012032 au + GM@evGW total energy : -14.529226 au + GM@evGW correlation energy: -0.022675 au --------------------------------------------------------------------------------------------------------------------------------