Input 10-intersite.02-silicon.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run intel_omp_autotools: [intel2022a-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 -2.228798568600000e+02 -2.228798547800000e+02 3.980000000000000e-06 -2.080000001569715e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.330263759999999e+00 -8.330261000000000e+00 3.230000000000000e-06 -2.759999999213392e-06 PASS
Hartree energy 1.729323256000000e+01 1.729323236000000e+01 1.900000000000000e-06 2.000000023372195e-07 PASS
Exchange energy -7.519452746000000e+01 -7.519452739000000e+01 9.500000000000000e-07 -6.999999868639861e-08 PASS
Correlation energy -1.006156420000000e+01 -1.006156422000000e+01 1.300000000000000e-07 1.999999987845058e-08 PASS
Kinetic energy 8.936860704000000e+01 8.936860670000000e+01 2.200000000000000e-06 3.399999997100167e-07 PASS
External energy -3.699816811000000e+01 -3.699816760000000e+01 3.300000000000000e-06 -5.100000066704524e-07 PASS
Hubbard energy 5.415811240000000e+00 5.415811560000000e+00 5.390000000000000e-07 -3.199999998315661e-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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