Input 10-intersite.02-silicon.inp

Commits > Commit d89ed1adec8f63937926022ba961c15ddb98b66b > Run foss-cmake-zen4: [foss2023a-mpi, foss-full-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 -2.228798565000000e+02 -2.228798547900000e+02 2.750000000000000e-06 -1.709999992272060e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.330262859999999e+00 -8.330265860000001e+00 6.520000000000000e-06 3.000000001307512e-06 PASS
Hartree energy 1.729323255000000e+01 1.729323236000000e+01 1.900000000000000e-06 1.900000015098158e-07 PASS
Exchange energy -7.519452745000000e+01 -7.519452739000000e+01 9.500000000000000e-07 -5.999999075356754e-08 PASS
Correlation energy -1.006156420000000e+01 -1.006156422000000e+01 1.300000000000000e-07 1.999999987845058e-08 PASS
Kinetic energy 8.936860704999999e+01 8.936860670000000e+01 2.200000000000000e-06 3.499999934319931e-07 PASS
External energy -3.699816814000000e+01 -3.699816760000000e+01 3.300000000000000e-06 -5.400000020472362e-07 PASS
Hubbard energy 5.415811100000000e+00 5.415811280000000e+00 2.710000000000000e-06 -1.799999997942336e-07 PASS
V Si1-Si2 2.101086000000000e+00 2.101093000000000e+00 1.050000000000000e-05 -7.000000000090267e-06 PASS
Intersite Occupation Si2 NN8 px-px -2.396851100000000e-01 -2.396832900000000e-01 2.010000000000000e-06 -1.820000000013478e-06 PASS
Intersite Occupation Si2 NN9 s-s 4.506000000000000e-05 4.513000000000000e-05 4.810000000000000e-07 -7.000000000000441e-08 PASS
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