Input 13-full_potential_hydrogen.01-gs.inp

Commits > Commit c18e6529b073b7f96582e125ea28d09e3ac5067c > Run spack_foss-2023a_mpi_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 -4.480390000000000e-01 -4.480390000000000e-01 2.240000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -1.071380000000000e-01 -1.071380000000000e-01 5.360000000000000e-06 0.000000000000000e+00 PASS
Total energy -1.071383500000000e-01 -1.071383500000000e-01 5.360000000000000e-08 0.000000000000000e+00 PASS
Current flow 2.797865981690000e-02 2.797865981690000e-02 1.400000000000000e-12 0.000000000000000e+00 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> 7.400000000000000e-05 7.400000000000000e-05 3.700000000000000e-05 0.000000000000000e+00 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 5.000000000000000e-05 0.000000000000000e+00 PASS
2pz <L2> 2.010490000000000e+00 2.010490000000000e+00 1.010000000000000e-04 0.000000000000000e+00 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 5.000000000000000e-05 0.000000000000000e+00 PASS
Tot <L2> 2.010490000000000e+00 2.010490000000000e+00 1.010000000000000e-04 0.000000000000000e+00 PASS
Magnetic Field at loop center -1.379711496363390e-05 -1.379711496363400e-05 6.900000000000000e-18 9.994988777600744e-20 PASS
Compare to other inputs