Input 10-intersite.02-silicon.inp

Commits > Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 > Run foss-cmake-zen4: [foss2023a-serial, ci-foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -2.228798562800000e+02 -2.228798547900000e+02 2.750000000000000e-06 -1.490000016701742e-06 PASS
Ion-ion energy -2.127032468100000e+02 -2.127032468100000e+02 1.060000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -8.330262260000000e+00 -8.330265860000001e+00 6.520000000000000e-06 3.600000001213743e-06 PASS
Hartree energy 1.729323261000000e+01 1.729323236000000e+01 1.900000000000000e-06 2.500000029215244e-07 PASS
Exchange energy -7.519452747000000e+01 -7.519452739000000e+01 9.500000000000000e-07 -7.999999240837496e-08 PASS
Correlation energy -1.006156419000000e+01 -1.006156422000000e+01 1.300000000000000e-07 2.999999892949745e-08 PASS
Kinetic energy 8.936860713000000e+01 8.936860670000000e+01 2.200000000000000e-06 4.300000000512227e-07 PASS
External energy -3.699816827000000e+01 -3.699816760000000e+01 3.300000000000000e-06 -6.700000056980571e-07 PASS
Hubbard energy 5.415811030000000e+00 5.415811280000000e+00 2.710000000000000e-06 -2.499999993688107e-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 4.494000000000000e-05 4.513000000000000e-05 4.810000000000000e-07 -1.900000000000033e-07 PASS
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