Input 10-intersite.02-silicon.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_min_autotools: [foss2022a-serial]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.228798584200000e+02 -2.228798547800000e+02 3.980000000000000e-06 -3.640000016957856e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.330262010000000e+00 -8.330261000000000e+00 3.230000000000000e-06 -1.010000000079003e-06 PASS
Hartree energy 1.729323353000000e+01 1.729323236000000e+01 1.900000000000000e-06 1.170000000882965e-06 PASS
Exchange energy -7.519452794999999e+01 -7.519452739000000e+01 9.500000000000000e-07 -5.599999894911889e-07 PASS
Correlation energy -1.006156416000000e+01 -1.006156422000000e+01 1.300000000000000e-07 5.999999963535174e-08 PASS
Kinetic energy 8.936860818000000e+01 8.936860670000000e+01 2.200000000000000e-06 1.479999994558057e-06 PASS
External energy -3.699816975000000e+01 -3.699816760000000e+01 3.300000000000000e-06 -2.150000007361541e-06 PASS
Hubbard energy 5.415811400000000e+00 5.415811560000000e+00 5.390000000000000e-07 -1.599999999157831e-07 PASS
V Si1-Si2 2.101086000000000e+00 2.101093000000000e+00 1.050000000000000e-05 -7.000000000090267e-06 PASS
Intersite Occupation Si2 NN8 px-px -2.396851000000000e-01 -2.396832900000000e-01 2.010000000000000e-06 -1.810000000018741e-06 PASS
Intersite Occupation Si2 NN9 s-s 4.509000000000000e-05 4.513000000000000e-05 4.810000000000000e-07 -4.000000000000639e-08 PASS
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