Input 07-symmetrization_lda.02-spg16_sym.inp
Commits >
Commit adc9f2ea8065b70b337db7e35c2a67771b9e5a60 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -1.999408440000000e+00 | -1.999408360000000e+00 | 1.000000000000000e-07 | -7.999999995789153e-08 | PASS |
| Ion-ion energy | -5.967474100000000e-01 | -5.967474100000000e-01 | 2.980000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.082476590000000e+00 | -1.082476590000000e+00 | 5.410000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.341332900000000e-01 | 6.341333000000000e-01 | 3.170000000000000e-06 | -1.000000005024759e-08 | PASS |
| Exchange energy | -8.639700800000000e-01 | -8.639700800000000e-01 | 4.320000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.710283200000000e-01 | -1.710283200000000e-01 | 8.550000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.541579350000000e+00 | 1.541579350000000e+00 | 7.710000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -2.543375480000000e+00 | -2.543375490000000e+00 | 1.270000000000000e-07 | 9.999999939225290e-09 | PASS |
| Force 1 (x) | -7.123029610000000e-03 | -7.123029610000001e-03 | 3.560000000000000e-10 | 8.673617379884035e-19 | PASS |
| Force 1 (y) | 6.458488340000000e-03 | 6.458488340000000e-03 | 6.460000000000000e-17 | 0.000000000000000e+00 | PASS |
| Force 1 (z) | -3.664657400000000e-02 | -3.664657400000000e-02 | 1.830000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 2 (x) | 7.123029610000000e-03 | 7.123029610000001e-03 | 3.560000000000000e-10 | -8.673617379884035e-19 | PASS |
| Force 2 (y) | -6.458488340000000e-03 | -6.458488340000000e-03 | 6.460000000000000e-17 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | -3.664657400000000e-02 | -3.664657400000000e-02 | 1.830000000000000e-08 | 0.000000000000000e+00 | 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 | 2.308572972199020e-02 | 2.308572972199010e-02 | 1.150000000000000e-15 | 9.714451465470120e-17 | PASS |
| Density value 2 | 3.275049156707990e-02 | 3.275049156707980e-02 | 1.640000000000000e-15 | 9.714451465470120e-17 | PASS |
| Bader value 1 | 1.914035270643230e-02 | 1.914035270643250e-02 | 9.570000000000000e-16 | -2.012279232133096e-16 | PASS |
| Bader value 2 | 1.403174522176440e-02 | 1.403174522176400e-02 | 7.020000000000000e-15 | 3.989863994746656e-16 | PASS |
| Eigenvalue [ k=1, n=1 ] | -3.947320000000000e-01 | -3.947320000000000e-01 | 1.970000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=2 ] | -1.301860000000000e-01 | -1.301860000000000e-01 | 6.510000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=3 ] | -1.142730000000000e-01 | -1.142730000000000e-01 | 5.710000000000000e-06 | 0.000000000000000e+00 | PASS |