Input 10-intersite.02-silicon.inp

Commits > Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 > Run foss-mpi-debug: [foss2023a-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 -2.228798562400000e+02 -2.228798551400000e+02 3.280000000000000e-06 -1.100000019960135e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.330262220000000e+00 -8.330265860000001e+00 6.520000000000000e-06 3.640000000970645e-06 PASS
Hartree energy 1.729323340000000e+01 1.729323236000000e+01 1.900000000000000e-06 1.040000000784858e-06 PASS
Exchange energy -7.519452789000000e+01 -7.519452739000000e+01 9.500000000000000e-07 -4.999999987376214e-07 PASS
Correlation energy -1.006156414000000e+01 -1.006156422000000e+01 1.300000000000000e-07 7.999999951380232e-08 PASS
Kinetic energy 8.936860788000000e+01 8.936860670000000e+01 2.200000000000000e-06 1.179999998157655e-06 PASS
External energy -3.699816949000000e+01 -3.699816760000000e+01 3.300000000000000e-06 -1.890000007165327e-06 PASS
Hubbard energy 5.415810930000000e+00 5.415811280000000e+00 2.710000000000000e-06 -3.499999996492420e-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 4.495000000000000e-05 4.513000000000000e-05 4.810000000000000e-07 -1.800000000000017e-07 PASS
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