Input 08-loewdin.01-Si.inp

Commits > Commit 235dfa244e23366de619648bda83df5634b8df23 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -8.019823880000001e+00 -8.019823870000000e+00 4.010000000000000e-07 -1.000000082740371e-08 PASS
Eigenvalues sum -2.151549700000000e-01 -2.151549700000000e-01 1.080000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 5.644731500000000e-01 5.644731500000000e-01 2.820000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.039404350000000e+00 -2.039404350000000e+00 1.020000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.106535760000000e+00 3.106535760000000e+00 1.550000000000000e-07 0.000000000000000e+00 PASS
External energy -1.301749190000000e+00 -1.301749180000000e+00 6.509999999999999e-08 -9.999999939225290e-09 PASS
Hubbard energy -1.164766600000000e-01 -1.164766600000000e-01 5.820000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800700000000e+00 3.930000000000000e-06 0.000000000000000e+00 PASS
Correlation energy -3.754018800000000e-01 -3.754018800000000e-01 1.880000000000000e-07 0.000000000000000e+00 PASS
U 3p Si1 1.612350000000000e-01 1.612350000000000e-01 8.060000000000001e-06 0.000000000000000e+00 PASS
U 3p Si2 1.612350000000000e-01 1.612350000000000e-01 8.060000000000001e-06 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 1.191826250000000e+00 1.191826260000000e+00 5.960000000000000e-08 -9.999999939225290e-09 PASS
Occupation Ni2 up-down 3d5 1.191826250000000e+00 1.191826260000000e+00 5.960000000000000e-08 -9.999999939225290e-09 PASS
k-point 1 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -2.844710000000000e-01 -2.844710000000000e-01 1.420000000000000e-14 0.000000000000000e+00 PASS
Eigenvalue 2 1.585420000000000e-01 1.585420000000000e-01 7.930000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 3 1.585420000000000e-01 1.585420000000000e-01 7.930000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 4 1.585420000000000e-01 1.585420000000000e-01 7.930000000000000e-06 0.000000000000000e+00 PASS
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