Input 08-loewdin.01-Si.inp

Commits > Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 > Run GCI_foss_mpi_autotools: [foss2022a-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 -7.897457110000000e+00 -7.897457110000000e+00 3.950000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800800000000e+00 3.930000000000000e-06 9.999999939225290e-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
Correlation energy -3.754018800000000e-01 -3.754018600000000e-01 1.880000000000000e-07 -2.000000004498403e-08 PASS
Kinetic energy 3.106535760000000e+00 3.106535760000000e+00 1.550000000000000e-07 0.000000000000000e+00 PASS
External energy -1.301749180000000e+00 -1.301749180000000e+00 6.509999999999999e-08 0.000000000000000e+00 PASS
Hubbard energy 5.890100000000000e-03 5.889940000000001e-03 2.940000000000000e-07 1.599999999990498e-07 PASS
U 3p Si1 1.612350000000000e-01 1.612300000000000e-01 8.059999999999999e-05 4.999999999977245e-06 PASS
U 3p Si2 1.612350000000000e-01 1.612300000000000e-01 8.059999999999999e-05 4.999999999977245e-06 PASS
Occupation Ni2 up-down 3d4 1.191826330000000e+00 1.191826500000000e+00 5.960000000000000e-07 -1.699999998550084e-07 PASS
Occupation Ni2 up-down 3d5 1.191826330000000e+00 1.191826500000000e+00 5.960000000000000e-07 -1.699999998550084e-07 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 -2.844700000000000e-01 1.420000000000000e-04 -9.999999999732445e-07 PASS
Eigenvalue 2 1.585420000000000e-01 1.585360000000000e-01 7.930000000000000e-06 5.999999999978245e-06 PASS
Eigenvalue 3 1.585420000000000e-01 1.585360000000000e-01 7.930000000000000e-06 5.999999999978245e-06 PASS
Eigenvalue 4 1.585420000000000e-01 1.585360000000000e-01 7.930000000000000e-06 5.999999999978245e-06 PASS
Compare to other inputs