Input 09-symmetrization_gga.01-spg143_nosym.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
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 energy | -1.407158400000000e-01 | -1.407158400000000e-01 | 7.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.321018200000000e-01 | -1.321018200000000e-01 | 6.610000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.350049900000000e-01 | -1.350049900000000e-01 | 6.750000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 3.166551000000000e-02 | 3.166544000000000e-02 | 1.580000000000000e-07 | 6.999999999784956e-08 | PASS |
| Exchange energy | -4.388674300000000e-01 | -4.388670000000000e-01 | 2.190000000000000e-05 | -4.299999999957116e-07 | PASS |
| Correlation energy | -9.077122999999999e-02 | -9.077142000000001e-02 | 4.540000000000000e-07 | 1.900000000110147e-07 | PASS |
| Kinetic energy | 3.754144700000000e-01 | 3.754144700000000e-01 | 1.880000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | 1.139446500000000e-01 | 1.139446500000000e-01 | 5.700000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | 1.715885640000000e-01 | 1.715885640000000e-01 | 8.580000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | 2.359569200000000e-01 | 2.359569200000000e-01 | 1.180000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 2 (x) | 1.185502130000000e-01 | 1.185502130000000e-01 | 5.930000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 2 (y) | -2.665787580000000e-01 | -2.665787580000000e-01 | 1.330000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | -2.277947150000000e-08 | -2.277947150000000e-08 | 1.140000000000000e-15 | 0.000000000000000e+00 | PASS |
| Force 3 (x) | -2.901387770000000e-01 | -2.901387770000000e-01 | 1.450000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 3 (y) | 3.062183760000000e-02 | 3.062183760000000e-02 | 1.530000000000000e-09 | -3.469446951953614e-18 | PASS |
| Force 3 (z) | -1.138996960000000e-08 | -1.138996960000000e-08 | 5.690000000000000e-16 | -1.654361225106055e-24 | PASS |
| Partial charge 1 | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Partial charge 2 | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Density value 1 | 9.745822966693079e-03 | 9.745822966690510e-03 | 2.830000000000000e-15 | 2.569125467921651e-15 | PASS |
| Density value 2 | 8.666461892776660e-03 | 8.666461892772030e-03 | 5.090000000000000e-15 | 4.629976957382098e-15 | PASS |
| Bader value 1 | 9.938291574719829e-03 | 9.938291574715780e-03 | 4.490000000000000e-15 | 4.048844592929868e-15 | PASS |
| Bader value 2 | 1.159825440646580e-02 | 1.159825440646470e-02 | 5.610000000000000e-15 | 1.099814683769296e-15 | PASS |
| Eigenvalue [ k=1, n=1 ] | -1.367970000000000e-01 | -1.367960000000000e-01 | 6.840000000000000e-06 | -1.000000000001000e-06 | PASS |
| Eigenvalue [ k=1, n=2 ] | 7.305900000000000e-02 | 7.306000000000000e-02 | 3.650000000000000e-04 | -1.000000000001000e-06 | PASS |
| Eigenvalue [ k=1, n=3 ] | 1.368550000000000e-01 | 1.368550000000000e-01 | 6.840000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=1 ] | -1.116430000000000e-01 | -1.116420000000000e-01 | 5.580000000000000e-06 | -1.000000000001000e-06 | PASS |
| Eigenvalue [ k=2, n=2 ] | 8.497700000000000e-02 | 8.497800000000000e-02 | 4.250000000000000e-05 | -1.000000000001000e-06 | PASS |
| Eigenvalue [ k=2, n=3 ] | 9.742600000000000e-02 | 9.742700000000000e-02 | 4.870000000000000e-05 | -1.000000000001000e-06 | PASS |
| Current value 1 | 1.345850254228910e-02 | 1.345850254228890e-02 | 1.000000000000000e-05 | 1.994931997373328e-16 | PASS |