Input 13-U235.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run autotools_foss_mpi_omp: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -5.332624942000000e+01 | -5.332624942000000e+01 | 2.670000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.900363437000000e+01 | -1.900363437000000e+01 | 9.500000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 3.596498013000000e+01 | 3.596498013000000e+01 | 1.800000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -7.112027170000000e+00 | -7.112027170000000e+00 | 3.560000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -5.050646970000000e+00 | -5.050646970000000e+00 | 2.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.190151100000000e-01 | -4.190151100000000e-01 | 2.100000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.170440613000000e+01 | 2.170440613000000e+01 | 2.170000000000000e-13 | -3.552713678800501e-15 | PASS |
| External energy | -1.055259739600000e+02 | -1.055259739600000e+02 | 5.280000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -7.051019000000000e+00 | -7.051018999999999e+00 | 3.530000000000000e-05 | -8.881784197001252e-16 | PASS |
| Eigenvalue 1 | -6.552430000000000e-01 | -6.552430000000000e-01 | 3.280000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -6.552430000000000e-01 | -6.552430000000000e-01 | 3.280000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -6.552420000000000e-01 | -6.552420000000000e-01 | 3.280000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -3.601690000000000e-01 | -3.601690000000000e-01 | 1.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.249020000000000e-01 | -1.249020000000000e-01 | 6.250000000000000e-06 | 0.000000000000000e+00 | PASS |
| mass | 4.284588700000000e+05 | 4.284588700000000e+05 | 2.140000000000000e-01 | 0.000000000000000e+00 | PASS |
| z | 9.200000000000000e+01 | 9.200000000000000e+01 | 9.200000000000000e-01 | 0.000000000000000e+00 | PASS |
| z valence | 1.200000000000000e+01 | 1.200000000000000e+01 | 1.200000000000000e-01 | 0.000000000000000e+00 | PASS |
| l max | 3.000000000000000e+00 | 3.000000000000000e+00 | 3.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| l loc | 3.000000000000000e+00 | 3.000000000000000e+00 | 3.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| kbc | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| rcmax | 3.480000000000000e+00 | 3.480000000000000e+00 | 1.740000000000000e-01 | 0.000000000000000e+00 | PASS |
| potential r 2 | 1.000000000000000e-02 | 1.000000000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| potential value 2 | -7.214386730000000e-05 | -7.214386730000000e-05 | 3.610000000000000e-12 | 0.000000000000000e+00 | PASS |
| potential r 50 | 4.900000000000000e-01 | 4.900000000000000e-01 | 4.900000000000000e-03 | 0.000000000000000e+00 | PASS |
| potential value 50 | -4.783602890000000e+00 | -4.783602890000000e+00 | 2.390000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 100 | 9.900000000000000e-01 | 9.900000000000000e-01 | 9.900000000000001e-03 | 0.000000000000000e+00 | PASS |
| potential value 100 | -4.981363170000000e+00 | -4.981363170000000e+00 | 2.490000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 200 | 1.990000000000000e+00 | 1.990000000000000e+00 | 9.950000000000001e-02 | 0.000000000000000e+00 | PASS |
| potential value 200 | -2.061775200000000e-01 | -2.061775200000000e-01 | 1.030000000000000e-07 | 0.000000000000000e+00 | PASS |
| potential r 300 | 2.990000000000000e+00 | 2.990000000000000e+00 | 1.500000000000000e-01 | 0.000000000000000e+00 | PASS |
| potential value 300 | -3.777266420000000e-04 | -3.777266420000000e-04 | 1.890000000000000e-11 | 5.421010862427522e-20 | PASS |
| potential r 400 | 3.990000000000000e+00 | 3.990000000000000e+00 | 2.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| potential value 400 | 2.929765290000000e-03 | 2.929765290000000e-03 | 1.460000000000000e-10 | 0.000000000000000e+00 | PASS |
| projector r 2 | 1.000000000000000e-02 | 1.000000000000000e-02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| projector value 2 | 8.888205950000000e-01 | 8.888205950000000e-01 | 4.440000000000000e-08 | 0.000000000000000e+00 | PASS |
| projector value 2 | 5.899280990000000e-02 | 5.899280990000000e-02 | 2.950000000000000e-09 | 0.000000000000000e+00 | PASS |
| projector value 2 | 7.712246120000000e-04 | 7.712246120000000e-04 | 3.860000000000000e-11 | 0.000000000000000e+00 | PASS |
| projector value 2 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| projector r 50 | 4.900000000000000e-01 | 4.900000000000000e-01 | 4.900000000000000e-03 | 0.000000000000000e+00 | PASS |
| projector value 50 | 9.859076320000000e-01 | 9.859076320000000e-01 | 4.930000000000000e-08 | 0.000000000000000e+00 | PASS |
| projector value 50 | 1.966017940000000e+00 | 1.966017940000000e+00 | 9.830000000000000e-08 | 0.000000000000000e+00 | PASS |
| projector value 50 | 1.187443410000000e+00 | 1.187443410000000e+00 | 5.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| projector value 50 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| projector r 100 | 9.900000000000000e-01 | 9.900000000000000e-01 | 9.900000000000001e-03 | 0.000000000000000e+00 | PASS |
| projector value 100 | 8.050994670000000e-01 | 8.050994670000000e-01 | 4.030000000000000e-08 | 0.000000000000000e+00 | PASS |
| projector value 100 | 1.028300980000000e+00 | 1.028300980000000e+00 | 5.140000000000000e-08 | 0.000000000000000e+00 | PASS |
| projector value 100 | 1.197857260000000e+00 | 1.197857260000000e+00 | 5.990000000000000e-08 | 0.000000000000000e+00 | PASS |
| projector value 100 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| projector r 200 | 1.990000000000000e+00 | 1.990000000000000e+00 | 9.950000000000001e-02 | 0.000000000000000e+00 | PASS |
| projector value 200 | 3.210697650000000e-01 | 3.210697650000000e-01 | 1.610000000000000e-08 | 0.000000000000000e+00 | PASS |
| projector value 200 | 6.809112330000000e-04 | 6.809112330000000e-04 | 3.400000000000000e-11 | 0.000000000000000e+00 | PASS |
| projector value 200 | 4.801616420000000e-02 | 4.801616420000000e-02 | 2.400000000000000e-09 | 0.000000000000000e+00 | PASS |
| projector value 200 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| projector r 300 | 2.990000000000000e+00 | 2.990000000000000e+00 | 1.500000000000000e-01 | 0.000000000000000e+00 | PASS |
| projector value 300 | 1.669725820000000e-02 | 1.669725820000000e-02 | 8.350000000000000e-16 | 0.000000000000000e+00 | PASS |
| projector value 300 | -5.291495870000000e-04 | -5.291495870000000e-04 | 2.650000000000000e-17 | 0.000000000000000e+00 | PASS |
| projector value 300 | -9.250308380000000e-04 | -9.250308380000000e-04 | 4.630000000000000e-11 | 0.000000000000000e+00 | PASS |
| projector value 300 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| projector r 400 | 3.990000000000000e+00 | 3.990000000000000e+00 | 2.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| projector value 400 | 8.044006610000000e-06 | 8.044006610000000e-06 | 4.020000000000000e-13 | 0.000000000000000e+00 | PASS |
| projector value 400 | -1.226666220000000e-04 | -1.226666220000000e-04 | 6.130000000000000e-18 | 0.000000000000000e+00 | PASS |
| projector value 400 | -5.450770210000000e-05 | -5.450770210000000e-05 | 2.730000000000000e-12 | 0.000000000000000e+00 | PASS |
| projector value 400 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |