Input 07-symmetrization_lda.03-spg75_sym.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.103110040000000e+00 | -2.103110040000000e+00 | 1.050000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.485095700000000e-01 | -1.485095700000000e-01 | 7.430000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.303790340000000e+00 | -1.303790340000000e+00 | 6.520000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.003447410000000e+00 | 1.003447410000000e+00 | 5.020000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -9.784441400000000e-01 | -9.784441400000000e-01 | 4.890000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.808169700000000e-01 | -1.808169700000000e-01 | 9.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.765726070000000e+00 | 1.765726070000000e+00 | 8.830000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -3.564512600000000e+00 | -3.564512600000000e+00 | 1.780000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=1 ] | -4.829550000000000e-01 | -4.829550000000000e-01 | 2.410000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=2 ] | -1.145760000000000e-01 | -1.145760000000000e-01 | 5.730000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=3 ] | -1.145760000000000e-01 | -1.145760000000000e-01 | 5.730000000000000e-06 | 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 | 2.130263687316800e-02 | 2.130263687322205e-02 | 1.820000000000000e-13 | -5.405051406448536e-14 | PASS |
| Density value 2 | 3.142732473922390e-02 | 3.142732473929560e-02 | 9.830000000000000e-14 | -7.169959070907339e-14 | PASS |
| Bader value 1 | 4.403400022371930e-02 | 4.403400000000000e-02 | 2.200000000000000e-05 | 2.237192930909515e-10 | PASS |
| Bader value 2 | 7.473478759636901e-02 | 7.473478759628890e-02 | 2.790000000000000e-12 | 8.010259122670504e-14 | PASS |
| Force 1 (x) | 3.876332490000000e-03 | 3.876332500000000e-03 | 1.940000000000000e-10 | -9.999999960041972e-12 | PASS |
| Force 1 (y) | 3.388573300000000e-03 | 3.388573300000000e-03 | 1.690000000000000e-09 | -4.336808689942018e-19 | PASS |
| Force 1 (z) | -2.776180710000000e-15 | -2.784875840000000e-15 | 4.180000000000000e-17 | 8.695130000000012e-18 | PASS |
| Force 2 (x) | -3.388573300000000e-03 | -3.388573300000000e-03 | 1.690000000000000e-09 | 4.336808689942018e-19 | PASS |
| Force 2 (y) | 3.876332490000000e-03 | 3.876332500000000e-03 | 1.940000000000000e-10 | -9.999999960041972e-12 | PASS |
| Force 2 (z) | -3.465229520000000e-16 | -3.496562460000001e-16 | 4.210000000000000e-17 | 3.133294000000042e-18 | PASS |