Input 07-symmetrization_lda.01-spg2_sym.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run address-sanitizer: [foss2023a-serial, ci-foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Space group | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| S1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| S2 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -7.808382570000000e+00 | -7.808382570000000e+00 | 3.900000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -6.545369560000000e+00 | -6.545369559999999e+00 | 3.270000000000000e-07 | -8.881784197001252e-16 | PASS |
| Eigenvalues sum | -1.007980800000000e+00 | -1.007980800000000e+00 | 5.040000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 9.055312900000000e-01 | 9.055312900000000e-01 | 4.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.792407380000000e+00 | -1.792407380000000e+00 | 8.959999999999999e-08 | 2.220446049250313e-16 | PASS |
| Correlation energy | -3.532439100000000e-01 | -3.532439100000000e-01 | 1.770000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.571863110000000e+00 | 2.571863110000000e+00 | 1.290000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -2.594756330000000e+00 | -2.594756330000000e+00 | 1.300000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | -8.903465360000000e-03 | 3.116592637000000e-02 | 4.410000000000000e-02 | -4.006939173000000e-02 | PASS |
| Force 1 (y) | -5.646077860000000e-03 | 5.304654710000000e-02 | 6.460000000000000e-02 | -5.869262496000000e-02 | PASS |
| Force 1 (z) | -7.468759620000000e-03 | -6.521954030000000e-02 | 6.350000000000000e-02 | 5.775078068000000e-02 | PASS |
| Force 2 (x) | 8.903465360000000e-03 | -3.116592637000000e-02 | 4.410000000000000e-02 | 4.006939173000000e-02 | PASS |
| Force 2 (y) | 5.646077860000000e-03 | -5.304654710000000e-02 | 6.460000000000000e-02 | 5.869262496000000e-02 | PASS |
| Force 2 (z) | 7.468759620000000e-03 | 6.521954030000000e-02 | 6.350000000000000e-02 | -5.775078068000000e-02 | PASS |
| Partial charge 1 | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Density value 1 | 3.664421697947480e-02 | 3.664421697597070e-02 | 3.850000000000000e-12 | 3.504099788109727e-12 | PASS |
| Density value 2 | 3.664421697947480e-02 | 3.664421697597070e-02 | 3.850000000000000e-12 | 3.504099788109727e-12 | PASS |
| Bader value 1 | -4.649248432745010e-03 | -4.649248424946436e-03 | 8.579999999999999e-12 | -7.798573418982269e-12 | PASS |
| Bader value 2 | -4.649248432727400e-03 | -4.649248424953000e-03 | 8.579999999999999e-12 | -7.774400047344532e-12 | PASS |
| Eigenvalue [ k=1, n=1 ] | -3.259710000000000e-01 | -3.259840000000000e-01 | 1.630000000000000e-05 | 1.299999999998525e-05 | PASS |
| Eigenvalue [ k=1, n=2 ] | -8.623400000000001e-02 | -8.625600000000000e-02 | 4.310000000000000e-05 | 2.199999999999425e-05 | PASS |
| Eigenvalue [ k=1, n=3 ] | -1.338200000000000e-02 | -1.338200000000000e-02 | 6.690000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=4 ] | 3.052000000000000e-02 | 3.052100000000000e-02 | 1.530000000000000e-06 | -1.000000000001000e-06 | PASS |