Input 13-full_potential_hydrogen.01-gs.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run spack_foss-2022a_serial_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -4.469980000000000e-01 -4.469980000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 2 -1.071280000000000e-01 -1.071280000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.071279900000000e-01 -1.071279900000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Current flow 2.797105071930000e-02 2.806997228430000e-02 1.000000000000000e-04 -9.892156499999999e-05 PASS
Magnetic Field at loop center -1.379452089267280e-05 -1.382400307025030e-05 1.000000000000000e-07 2.948217757750064e-08 PASS
1s <Lx> 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
1s <Ly> 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
1s <Lz> 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
1s <L2> 7.499999999999999e-05 4.200000000000000e-05 1.000000000000000e-04 3.300000000000000e-05 PASS
2pz <Lx> 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
2pz <Ly> 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
2pz <Lz> -9.999730000000000e-01 -9.999730000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
2pz <L2> 2.010492000000000e+00 2.010470000000000e+00 1.000000000000000e-04 2.199999999996649e-05 PASS
Tot <Lx> 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Tot <Ly> 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Tot <Lz> -9.999730000000000e-01 -9.999730000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Tot <L2> 2.010492000000000e+00 2.010470000000000e+00 1.000000000000000e-04 2.199999999996649e-05 PASS
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