Input 43-gga_spinors.01-H.inp

Commits > Commit 7a2379c5947d58fb2522a5e1a0c4903dfa35a523 > Run spack_foss-2022a_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 -4.962021700000000e-01 -4.962021700000000e-01 7.340000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue 1 -2.736000000000000e-01 -2.736000000000000e-01 1.000000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 3 1.325980000000000e-01 1.325980000000000e-01 3.000000000000000e-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
<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