Input 10-intersite.02-silicon.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_cuda_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.228798574500000e+02 -2.228798547800000e+02 3.980000000000000e-06 -2.670000014859397e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.330263400000000e+00 -8.330261000000000e+00 3.230000000000000e-06 -2.399999999624924e-06 PASS
Hartree energy 1.729323325000000e+01 1.729323236000000e+01 1.900000000000000e-06 8.900000025846566e-07 PASS
Exchange energy -7.519452782000000e+01 -7.519452739000000e+01 9.500000000000000e-07 -4.300000000512227e-07 PASS
Correlation energy -1.006156417000000e+01 -1.006156422000000e+01 1.300000000000000e-07 4.999999880794803e-08 PASS
Kinetic energy 8.936860778000000e+01 8.936860670000000e+01 2.200000000000000e-06 1.080000004094472e-06 PASS
External energy -3.699816921000000e+01 -3.699816760000000e+01 3.300000000000000e-06 -1.610000005314305e-06 PASS
Hubbard energy 5.415811260000000e+00 5.415811560000000e+00 5.390000000000000e-07 -2.999999999531155e-07 PASS
V Si1-Si2 2.101086000000000e+00 2.101093000000000e+00 1.050000000000000e-05 -7.000000000090267e-06 PASS
Intersite Occupation Si2 NN8 px-px -2.396851300000000e-01 -2.396832900000000e-01 2.010000000000000e-06 -1.840000000002950e-06 PASS
Intersite Occupation Si2 NN9 s-s 4.512000000000000e-05 4.513000000000000e-05 4.810000000000000e-07 -1.000000000000160e-08 PASS
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