Input 29-soc_solids.01-gs.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
Run foss_mpi_debug_autotools: [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 k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 1.660000000000000e+02 | 1.660000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 1.200000000000000e+01 | 1.200000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.119711367000000e+01 | -1.119711367000000e+01 | 5.600000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.082953223000000e+01 | -1.082953223000000e+01 | 5.410000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.973284200000000e-01 | -5.973283900000000e-01 | 2.990000000000000e-07 | -2.999999992869817e-08 | PASS |
| Hartree energy | 5.947583100000000e-01 | 5.947583300000000e-01 | 2.970000000000000e-07 | -1.999999998947288e-08 | PASS |
| Exchange energy | -2.274638400000000e+00 | -2.274638410000000e+00 | 1.140000000000000e-07 | 9.999999939225290e-09 | PASS |
| Correlation energy | -4.433873900000000e-01 | -4.433873900000000e-01 | 2.220000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.561985560000000e+00 | 3.561985570000000e+00 | 1.780000000000000e-07 | -9.999999939225290e-09 | PASS |
| External energy | -1.806299520000000e+00 | -1.806299540000000e+00 | 9.029999999999999e-08 | 1.999999987845058e-08 | PASS |
| Eigenvalue 1 | -3.082720000000000e-01 | -3.082720000000000e-01 | 1.540000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -3.082720000000000e-01 | -3.082720000000000e-01 | 1.540000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -1.897950000000000e-01 | -1.897950000000000e-01 | 9.490000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | 2.023900000000000e-02 | 2.023900000000000e-02 | 1.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment - x | -1.000000000000000e-06 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.000000000000000e-06 | PASS |
| Total Magnetic Moment - y | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Magnetic Moment - z | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| x current sp 1 | -1.831101708083870e-03 | -1.831101703244870e-03 | 5.320000000000000e-12 | -4.838999860534710e-12 | PASS |
| x current sp 2 | -2.156037604268790e-03 | -2.156037613812490e-03 | 1.050000000000000e-11 | 9.543700031644509e-12 | PASS |
| x current sp 3 | 3.368709114233540e-05 | 3.368708926032001e-05 | 2.070000000000000e-12 | 1.882015397203837e-12 | PASS |
| x current sp 4 | 2.123718125221610e-05 | 2.123729132441465e-05 | 1.210000000000000e-10 | -1.100721985516321e-10 | PASS |
| z Force Local | -1.912407870000000e-01 | -1.912407820000000e-01 | 9.559999999999999e-09 | -4.999999997368221e-09 | PASS |
| z Force NL | 3.673294600000000e-03 | 3.673295900000000e-03 | 1.840000000000000e-09 | -1.300000000009627e-09 | PASS |