Input 43-gga_spinors.01-H.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_mpi_min

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-05 0.000000000000000e+00 PASS
Total energy -4.962022000000000e-01 -4.962021700000000e-01 7.340000000000000e-08 -2.999999998420932e-08 PASS
Eigenvalue 1 -2.736000000000000e-01 -2.736000000000000e-01 1.000000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 3 1.326250000000000e-01 1.325980000000000e-01 3.000000000000000e-05 2.699999999999925e-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 2.500000000000000e-05 0.000000000000000e+00 PASS
<Sz> 1 0.000000000000000e+00 0.000000000000000e+00 2.500000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs