Input 43-gga_spinors.01-H.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2022a_serial_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 1.326440000000000e-01 1.325980000000000e-01 3.000000000000000e-05 4.600000000001825e-05 FAIL
<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 4.999000000000000e-01 5.000000000000000e-01 2.500000000000000e-05 -9.999999999998899e-05 FAIL
<Sy> 1 -1.000000000000000e-04 0.000000000000000e+00 2.500000000000000e-05 -1.000000000000000e-04 FAIL
<Sz> 1 -3.000000000000000e-04 0.000000000000000e+00 2.500000000000000e-05 -3.000000000000000e-04 FAIL
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