Input 43-gga_spinors.01-H.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_min_autotools: [foss2023b-serial]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -4.964712400000000e-01 -4.964712800000000e-01 2.480000000000000e-07 4.000000003445692e-08 PASS
Eigenvalue 1 -2.736920000000000e-01 -2.736920000000000e-01 1.370000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 1.846790000000000e-01 1.846540000000000e-01 2.750000000000000e-05 2.499999999999725e-05 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