Input 07-symmetrization_lda.02-spg16_sym.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_debug_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -1.999408360000000e+00 | -1.999408360000000e+00 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -5.967474100000000e-01 | -5.967474100000000e-01 | 2.980000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.082476510000000e+00 | -1.082476510000000e+00 | 5.410000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.341333000000000e-01 | 6.341333000000000e-01 | 3.170000000000000e-06 | 0.000000000000000e+00 | 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 | -2.543375490000000e+00 | -2.543375490000000e+00 | 1.270000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | -7.123043120000000e-03 | -7.123043120000000e-03 | 3.560000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | 6.458514350000000e-03 | 6.458514340000000e-03 | 3.230000000000000e-10 | 9.999999960041972e-12 | PASS |
| Force 1 (z) | -3.664658320000000e-02 | -3.664658320000000e-02 | 1.830000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 2 (x) | 7.123043120000000e-03 | 7.123043120000000e-03 | 3.560000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 2 (y) | -6.458514350000000e-03 | -6.458514340000000e-03 | 3.230000000000000e-10 | -9.999999960041972e-12 | PASS |
| Force 2 (z) | -3.664658320000000e-02 | -3.664658320000000e-02 | 1.830000000000000e-09 | 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 | 2.308572181433800e-02 | 2.308572181433700e-02 | 1.150000000000000e-14 | 9.957312752106873e-16 | PASS |
| Density value 2 | 3.275048326328090e-02 | 3.275048326328030e-02 | 2.090000000000000e-15 | 5.967448757360216e-16 | PASS |
| Bader value 1 | 1.914036737490880e-02 | 1.914036737490970e-02 | 1.060000000000000e-14 | -9.020562075079397e-16 | PASS |
| Bader value 2 | 1.403177087368980e-02 | 1.403177087368790e-02 | 1.370000000000000e-14 | 1.901256929670581e-15 | 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 |