Input 43-gga_spinors.01-H.inp

Commits > Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 > Run foss_cmake: [foss2022a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -5.733768400000000e-01 -5.733768400000000e-01 2.870000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 1 -3.149000000000000e-01 -3.149000000000000e-01 1.570000000000000e-03 0.000000000000000e+00 PASS
Eigenvalue 3 1.666660000000000e-01 1.666660000000000e-01 8.330000000000000e-06 0.000000000000000e+00 PASS
<Sx> 1 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e-05 0.000000000000000e+00 PASS
<Sy> 1 0.000000000000000e+00 0.000000000000000e+00 2.500000000000000e-05 0.000000000000000e+00 PASS
<Sz> 1 0.000000000000000e+00 0.000000000000000e+00 2.500000000000000e-05 0.000000000000000e+00 PASS
<Sx> 1 5.000000000000000e-01 5.000000000000000e-01 2.500000000000000e-05 0.000000000000000e+00 PASS
<Sy> 1 0.000000000000000e+00 0.000000000000000e+00 1.980000000000000e-03 0.000000000000000e+00 PASS
<Sz> 1 0.000000000000000e+00 0.000000000000000e+00 2.310000000000000e-03 0.000000000000000e+00 PASS
Compare to other inputs