Input 08-loewdin.01-Si.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -7.897456500000000e+00 -7.897456600000000e+00 3.950000000000000e-07 1.000000002804313e-07 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800800000000e+00 3.930000000000000e-06 9.999999939225290e-08 PASS
Eigenvalues sum -2.151535200000000e-01 -2.151535200000000e-01 1.080000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 5.644736900000000e-01 5.644736900000000e-01 2.820000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.039403920000000e+00 -2.039403920000000e+00 1.020000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -3.754018600000000e-01 -3.754018600000000e-01 1.880000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.106533710000000e+00 3.106533710000000e+00 1.550000000000000e-07 0.000000000000000e+00 PASS
External energy -1.301747360000000e+00 -1.301747360000000e+00 6.509999999999999e-08 2.220446049250313e-16 PASS
Hubbard energy 5.889940000000000e-03 5.889940000000001e-03 2.940000000000000e-07 -8.673617379884035e-19 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 1.191826500000000e+00 1.191826500000000e+00 5.960000000000000e-07 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d5 1.191826500000000e+00 1.191826500000000e+00 5.960000000000000e-07 0.000000000000000e+00 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 -2.844700000000000e-01 -2.844700000000000e-01 1.420000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 2 1.585410000000000e-01 1.585360000000000e-01 7.930000000000000e-06 4.999999999977245e-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