/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/example06/reference/ |
H A D | Fe.bands.out | 39 Plottable bands (eV) written to file fe.band.gnu 135 e( 1 - 1) = 7.89478 eV 1 --> G_6+ 136 e( 2 - 2) = 7.89507 eV 1 --> G_8+ 137 e( 3 - 3) = 9.74736 eV 1 --> G_5+ 138 e( 4 - 4) = 9.74842 eV 1 --> G_7+ 139 e( 5 - 5) = 12.63556 eV 1 --> G_5+ 140 e( 6 - 6) = 12.67014 eV 1 --> G_8+ 141 e( 7 - 7) = 12.70498 eV 1 --> G_7+ 142 e( 8 - 8) = 14.76880 eV 1 --> G_6+ 143 e( 9 - 9) = 14.80545 eV 1 --> G_7+ [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/example02/reference/ |
H A D | ni.pdos.out | 56 ==== e( 1) = 5.74731 eV ==== 59 ==== e( 2) = 12.65965 eV ==== 62 ==== e( 3) = 12.65965 eV ==== 65 ==== e( 4) = 12.65965 eV ==== 68 ==== e( 5) = 13.95722 eV ==== 71 ==== e( 6) = 13.95722 eV ==== 74 ==== e( 7) = 39.87531 eV ==== 77 ==== e( 8) = 44.27256 eV ==== 82 ==== e( 1) = 6.03574 eV ==== 85 ==== e( 2) = 12.58198 eV ==== [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/fermisurf_example/reference/ |
H A D | mgb2.proj.out | 82 ==== e( 1) = -4.79596 eV ==== 85 ==== e( 2) = 4.70463 eV ==== 88 ==== e( 3) = 8.05773 eV ==== 91 ==== e( 4) = 8.05773 eV ==== 94 ==== e( 5) = 9.30624 eV ==== 97 ==== e( 6) = 14.04383 eV ==== 101 ==== e( 7) = 14.04383 eV ==== 105 ==== e( 8) = 15.88971 eV ==== 110 ==== e( 1) = -4.73585 eV ==== 114 ==== e( 2) = 4.21743 eV ==== [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/MolDos_example/reference/ |
H A D | chainH2_onto_H2.k.out | 24 ==== e( 1) = -15.20950 eV ==== 27 ==== e( 2) = -12.58701 eV ==== 30 ==== e( 3) = -12.46323 eV ==== 33 ==== e( 4) = -7.25391 eV ==== 36 ==== e( 5) = -4.31438 eV ==== 39 ==== e( 6) = -4.13502 eV ==== 42 ==== e( 7) = 2.37282 eV ==== 45 ==== e( 8) = 2.73269 eV ==== 48 ==== e( 9) = 5.12915 eV ==== 51 ==== e( 10) = 5.99190 eV ==== [all …]
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H A D | chainH2.k.projwfc.out | 75 ==== e( 1) = -15.20950 eV ==== 80 ==== e( 2) = -12.58701 eV ==== 85 ==== e( 3) = -12.46323 eV ==== 89 ==== e( 4) = -7.25391 eV ==== 94 ==== e( 5) = -4.31438 eV ==== 98 ==== e( 6) = -4.13502 eV ==== 103 ==== e( 7) = 2.37282 eV ==== 107 ==== e( 8) = 2.73269 eV ==== 111 ==== e( 9) = 5.12915 eV ==== 115 ==== e( 10) = 5.99190 eV ==== [all …]
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H A D | chainH2_onto_H2.out | 24 ==== e( 1) = -15.19434 eV ==== 27 ==== e( 2) = -12.85077 eV ==== 30 ==== e( 3) = -12.16863 eV ==== 33 ==== e( 4) = -7.26331 eV ==== 36 ==== e( 5) = -4.87281 eV ==== 39 ==== e( 6) = -3.53685 eV ==== 42 ==== e( 7) = 2.30154 eV ==== 45 ==== e( 8) = 2.82097 eV ==== 48 ==== e( 9) = 5.13638 eV ==== 51 ==== e( 10) = 6.00372 eV ==== [all …]
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H A D | H2.k.projwfc.out | 65 ==== e( 1) = -10.19010 eV ==== 68 ==== e( 2) = -0.72900 eV ==== 71 ==== e( 3) = -0.55828 eV ==== 74 ==== e( 4) = 2.82476 eV ==== 77 ==== e( 5) = 5.76813 eV ==== 82 ==== e( 1) = -10.19009 eV ==== 85 ==== e( 2) = -0.75585 eV ==== 88 ==== e( 3) = -0.52860 eV ==== 91 ==== e( 4) = 2.82239 eV ==== 94 ==== e( 5) = 5.76227 eV ==== [all …]
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H A D | chainH2.projwfc.out | 75 ==== e( 1) = -15.19434 eV ==== 80 ==== e( 2) = -12.85077 eV ==== 85 ==== e( 3) = -12.16863 eV ==== 90 ==== e( 4) = -7.26331 eV ==== 95 ==== e( 5) = -4.87281 eV ==== 100 ==== e( 6) = -3.53685 eV ==== 105 ==== e( 7) = 2.30154 eV ==== 110 ==== e( 8) = 2.82097 eV ==== 115 ==== e( 9) = 5.13638 eV ==== 119 ==== e( 10) = 6.00372 eV ==== [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/example01/reference/ |
H A D | si.bands.out | 40 Plottable bands (eV) written to file sibands.dat.gnu 76 e( 1 - 1) = -3.45529 eV 1 --> A_1 L_1 77 e( 2 - 2) = -0.76897 eV 1 --> A_1 L_1 78 e( 3 - 4) = 5.03350 eV 2 --> E L_3 79 e( 5 - 5) = 7.81898 eV 1 --> A_1 L_1 80 e( 6 - 7) = 9.60218 eV 2 --> E L_3 81 e( 8 - 8) = 13.84628 eV 1 --> A_1 L_1 91 e( 1 - 1) = -3.55882 eV 1 --> A_1 L_1 92 e( 2 - 2) = -0.61807 eV 1 --> A_1 L_1 93 e( 3 - 4) = 5.04724 eV 2 --> E L_3 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/epw_base/ |
H A D | benchmark.out.git.inp=epw3.in.args=3 | 127 Fermi energy coarse grid = 14.009579 eV 152 Fermi Surface thickness = 15.000000 eV 154 Golden Rule strictly enforced with T = 0.025852 eV 155 Gaussian Broadening: 1.000000 eV, ngauss= 1 167 ik = 1 w = -4.0000 eV A(k,w) = 0.11216E-04 meV^-1 168 ik = 1 w = -3.7368 eV A(k,w) = 0.12782E-04 meV^-1 169 ik = 1 w = -3.4737 eV A(k,w) = 0.14631E-04 meV^-1 170 ik = 1 w = -3.2105 eV A(k,w) = 0.16820E-04 meV^-1 171 ik = 1 w = -2.9474 eV A(k,w) = 0.19302E-04 meV^-1 172 ik = 1 w = -2.6842 eV A(k,w) = 0.21866E-04 meV^-1 [all …]
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H A D | benchmark.out.git.inp=epw4.in.args=3 | 127 Fermi energy coarse grid = 14.009579 eV 152 Fermi Surface thickness = 15.000000 eV 154 Golden Rule strictly enforced with T = 0.025852 eV 155 Gaussian Broadening: 1.000000 eV, ngauss= 1 164 …E( 1 )= -2.0314 eV Re[Sigma]= -92.996102 meV Im[Sigma]= 488.110422 meV Z= 1… 165 …E( 2 )= -0.4915 eV Re[Sigma]= -6.736412 meV Im[Sigma]= 441.621510 meV Z= 1… 166 …E( 3 )= 10.6149 eV Re[Sigma]= -63.565065 meV Im[Sigma]= 440.798679 meV Z= 1… 167 …E( 4 )= 10.6149 eV Re[Sigma]= -63.565065 meV Im[Sigma]= 440.798679 meV Z= 1… 173 …E( 1 )= -2.0404 eV Re[Sigma]= -104.296945 meV Im[Sigma]= 502.468817 meV Z= 1… 174 …E( 2 )= -0.4805 eV Re[Sigma]= -2.766837 meV Im[Sigma]= 446.121065 meV Z= 1… [all …]
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H A D | benchmark.out.git.inp=epw1.in.args=3 | 386 Fermi energy coarse grid = 14.009579 eV 388 Fermi energy is calculated from the fine k-mesh: Ef = 13.576268 eV 409 Fermi Surface thickness = 15.000000 eV 411 Golden Rule strictly enforced with T = 0.025852 eV 412 Gaussian Broadening: 1.000000 eV, ngauss= 1 421 …E( 1 )= -21.5330 eV Re[Sigma]= -64.672637 meV Im[Sigma]= 6.811959 meV Z= 0… 422 …E( 2 )= 0.3145 eV Re[Sigma]= 144.079299 meV Im[Sigma]= 42.024385 meV Z= 0… 423 …E( 3 )= 0.3145 eV Re[Sigma]= 144.079299 meV Im[Sigma]= 42.024385 meV Z= 0… 424 …E( 4 )= 0.3145 eV Re[Sigma]= 144.079299 meV Im[Sigma]= 42.024385 meV Z= 0… 430 …E( 1 )= -20.7958 eV Re[Sigma]= -65.522689 meV Im[Sigma]= 15.299124 meV Z= 0… [all …]
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H A D | benchmark.out.git.inp=epw10.in.args=3 | 238 Fermi energy coarse grid = 14.009579 eV 240 Fermi energy is calculated from the fine k-mesh: Ef = 13.574362 eV 263 Fermi Surface thickness = 15.000000 eV 265 Golden Rule strictly enforced with T = 0.025852 eV 266 Gaussian Broadening: 1.000000 eV, ngauss= 1 275 …E( 1 )= -21.5311 eV Re[Sigma]= -64.194973 meV Im[Sigma]= 4.762017 meV Z= 0… 276 …E( 2 )= 0.3164 eV Re[Sigma]= 142.724045 meV Im[Sigma]= 40.647057 meV Z= 0… 277 …E( 3 )= 0.3164 eV Re[Sigma]= 142.724045 meV Im[Sigma]= 40.647057 meV Z= 0… 278 …E( 4 )= 0.3164 eV Re[Sigma]= 142.724045 meV Im[Sigma]= 40.647057 meV Z= 0… 284 …E( 1 )= -20.6564 eV Re[Sigma]= -66.887901 meV Im[Sigma]= 14.416646 meV Z= 0… [all …]
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H A D | benchmark.out.git.inp=epw7.in.args=3 | 127 Fermi energy coarse grid = 14.009579 eV 129 Fermi energy is calculated from the fine k-mesh: Ef = 13.315712 eV 152 Fermi Surface thickness = 1.500000 eV 154 Golden Rule strictly enforced with T = 0.025852 eV 155 Gaussian Broadening: 0.300000 eV, ngauss= 1 166 …E( 2 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1… 167 …E( 3 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1… 168 …E( 4 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1… 174 …E( 2 )= -2.3320 eV Re[Sigma]= -16.181275 meV Im[Sigma]= 40.922052 meV Z= 1… 175 …E( 3 )= -0.1922 eV Re[Sigma]= 74.808889 meV Im[Sigma]= 118.814076 meV Z= 1… [all …]
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H A D | benchmark.out.git.inp=epw8.in.args=3 | 127 Fermi energy coarse grid = 14.009579 eV 129 Fermi energy is calculated from the fine k-mesh: Ef = 13.315712 eV 153 …E( 2 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1… 154 …E( 3 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1… 155 …E( 4 )= 0.5751 eV Re[Sigma]= 61.184487 meV Im[Sigma]= 33.461820 meV Z= 1… 161 …E( 2 )= -2.3320 eV Re[Sigma]= -16.181275 meV Im[Sigma]= 40.922052 meV Z= 1… 162 …E( 3 )= -0.1922 eV Re[Sigma]= 74.808889 meV Im[Sigma]= 118.814076 meV Z= 1… 163 …E( 4 )= -0.1922 eV Re[Sigma]= 74.808889 meV Im[Sigma]= 118.814076 meV Z= 1… 169 …E( 2 )= -8.9585 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1… 170 …E( 3 )= -1.8301 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1… [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/examples/example04/reference/ |
H A D | pt.pdos.out | 85 ==== e( 1) = 7.27276 eV ==== 88 ==== e( 2) = 7.27276 eV ==== 91 ==== e( 3) = 13.29709 eV ==== 96 ==== e( 4) = 13.29709 eV ==== 101 ==== e( 5) = 13.29709 eV ==== 106 ==== e( 6) = 13.29709 eV ==== 111 ==== e( 7) = 14.29074 eV ==== 114 ==== e( 8) = 14.29074 eV ==== 117 ==== e( 9) = 16.11862 eV ==== 122 ==== e( 10) = 16.11862 eV ==== [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/epw_pl/ |
H A D | benchmark.out.git.inp=epw1.in.args=3 | 328 Fermi energy coarse grid = 6.047016 eV 332 Fermi energy is read from the input file: Ef = 6.650000 eV 354 Fermi Surface thickness = 3.000000 eV 356 Golden Rule strictly enforced with T = 0.001723 eV 357 Gaussian Broadening: 0.010000 eV, ngauss= 1 377 Fermi Surface thickness = 3.000000 eV 379 Golden Rule strictly enforced with T = 0.001723 eV 380 Gaussian Broadening: 0.010000 eV, ngauss= 1 3122 ik = 1 w = 6.0000 eV A(k,w) = 0.17592E-05 meV^-1 3123 ik = 1 w = 6.1053 eV A(k,w) = 0.31996E-05 meV^-1 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/examples/diamond/epw/out.ref/ |
H A D | epw2.out | 398 Fermi energy coarse grid = 12.903848 eV 402 Fermi energy is read from the input file: Ef = 13.209862 eV 413 Fermi Surface thickness = 1.360570 eV 415 Golden Rule strictly enforced with T = 0.025852 eV 416 Gaussian Broadening: 0.100000 eV, ngauss= 1 417 DOS = 0.237055 states/spin/eV/Unit Cell at Ef= 13.209862 eV 423 … E( 2 )= -13.1693 eV Re[Sigma]= 0.0000 meV Im[Sigma]= 0.0000 meV Z= 1.0000 424 … E( 3 )= -2.3049 eV Re[Sigma]= 0.0000 meV Im[Sigma]= 0.0000 meV Z= 1.0000 425 … E( 4 )= -2.3049 eV Re[Sigma]= 0.0000 meV Im[Sigma]= 0.0000 meV Z= 1.0000 431 … E( 2 )= -13.1594 eV Re[Sigma]= 0.0000 meV Im[Sigma]= 0.0000 meV Z= 1.0000 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/epw_polar/ |
H A D | benchmark.out.git.inp=epw3.in.args=3 | 133 Fermi energy coarse grid = 10.054876 eV 135 Fermi energy is calculated from the fine k-mesh: Ef = 10.139062 eV 153 EF = 0.10000000 eV, kF = 0.05961990 au^-1, rs = 3.85435883 160 Fermi Surface thickness = 2.000000 eV 162 Golden Rule strictly enforced with T = 0.025852 eV 163 Gaussian Broadening: 0.100000 eV, ngauss= 1 172 …E( 2 )= -0.0842 eV Re[Sigma]= 65.319595 meV Im[Sigma]= 4.275241 meV Z= 0… 173 …E( 3 )= -0.0842 eV Re[Sigma]= 65.319595 meV Im[Sigma]= 4.275241 meV Z= 0… 174 …E( 4 )= -0.0842 eV Re[Sigma]= 65.319595 meV Im[Sigma]= 4.275241 meV Z= 0… 180 …E( 2 )= -2.1472 eV Re[Sigma]= -60.980453 meV Im[Sigma]= 59.830443 meV Z= 0… [all …]
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H A D | benchmark.out.git.inp=epw1.in.args=3 | 400 Fermi energy coarse grid = 10.054876 eV 402 Fermi energy is calculated from the fine k-mesh: Ef = 10.139062 eV 421 Fermi Surface thickness = 2.000000 eV 423 Golden Rule strictly enforced with T = 0.025852 eV 424 Gaussian Broadening: 0.100000 eV, ngauss= 1 433 …E( 2 )= -0.0842 eV Re[Sigma]= 66.269178 meV Im[Sigma]= 4.277630 meV Z= 0… 434 …E( 3 )= -0.0842 eV Re[Sigma]= 66.269178 meV Im[Sigma]= 4.277630 meV Z= 0… 435 …E( 4 )= -0.0842 eV Re[Sigma]= 66.269178 meV Im[Sigma]= 4.277630 meV Z= 0… 441 …E( 2 )= -2.1472 eV Re[Sigma]= -61.221572 meV Im[Sigma]= 60.264897 meV Z= 0… 442 …E( 3 )= -0.3746 eV Re[Sigma]= 82.350630 meV Im[Sigma]= 52.082886 meV Z= 0… [all …]
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H A D | benchmark.out.git.inp=epw2.in.args=3 | 371 Fermi energy coarse grid = 10.054876 eV 373 Fermi energy is calculated from the fine k-mesh: Ef = 10.139062 eV 394 Fermi Surface thickness = 2.000000 eV 396 Golden Rule strictly enforced with T = 0.025852 eV 397 Gaussian Broadening: 0.100000 eV, ngauss= 1 406 …E( 2 )= -0.0842 eV Re[Sigma]= 66.269178 meV Im[Sigma]= 4.277630 meV Z= 0… 407 …E( 3 )= -0.0842 eV Re[Sigma]= 66.269178 meV Im[Sigma]= 4.277630 meV Z= 0… 408 …E( 4 )= -0.0842 eV Re[Sigma]= 66.269178 meV Im[Sigma]= 4.277630 meV Z= 0… 414 …E( 2 )= -2.1472 eV Re[Sigma]= -61.221571 meV Im[Sigma]= 60.264897 meV Z= 0… 415 …E( 3 )= -0.3746 eV Re[Sigma]= 82.350630 meV Im[Sigma]= 52.082886 meV Z= 0… [all …]
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | write_subs.F | 261 . 'siesta: ', Psol*Ang**3/eV, Pmol*Ang**3/eV, ' eV/Ang**3', 341 . Uscf-Uatm)/eV, 503 . 'ts-scf: ',iscf, NEGF_Eharrs/eV, NEGF_Etot/eV, 505 & dDmax, Efs(1:2)/eV, dHmax/eV 513 . 'ts-scf: ',iscf, NEGF_Eharrs/eV, NEGF_Etot/eV, 515 & dDmax, Ef /eV, dHmax/eV 525 . 'scf: ',iscf, Eharrs/eV, Etot/eV, 526 & FreeE/eV,dDmax, Efs(1:2)/eV, dHmax/eV 534 . 'scf: ',iscf, Eharrs/eV, Etot/eV, 535 & FreeE/eV,dDmax, Ef /eV, dHmax/eV [all …]
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/dports/science/wannier90/wannier90-3.1.0/examples/example24/reference/ |
H A D | Te-gyrotropic-NOA_orb.dat | 3 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 7 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 11 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 15 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 19 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 23 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 27 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 31 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 35 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 39 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … [all …]
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/dports/science/wannier90/wannier90-3.1.0/examples/example24/reference1/ |
H A D | Te-gyrotropic-NOA_orb.dat | 3 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 7 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 11 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 15 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 19 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 23 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 27 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 31 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 35 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … 39 …# EFERMI(eV) omega(eV) yzx zxy xyz yzy … [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/not_epw_scdm/ |
H A D | benchmark.out.git.inp=epw2.in.args=3 | 170 mu = 10.000 eV 171 sigma = 4.000 eV 393 Fermi energy coarse grid = 6.239983 eV 395 Fermi energy is calculated from the fine k-mesh: Ef = 6.994451 eV 416 Fermi Surface thickness = 1.200000 eV 418 Golden Rule strictly enforced with T = 0.000086 eV 419 Gaussian Broadening: 0.010000 eV, ngauss= 1 426 …E( 2 )= -7.8789 eV Re[Sigma]= -16.089144 meV Im[Sigma]= 18.697174 meV Z= 0… 427 …E( 3 )= -1.8751 eV Re[Sigma]= -132.807512 meV Im[Sigma]= 127.956859 meV Z= 4… 428 …E( 4 )= -1.7352 eV Re[Sigma]= 52.216774 meV Im[Sigma]= 119.424464 meV Z= 1… [all …]
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