Input 11-vdw_d3.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-parallel-debug: [intel2023a-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 | -2.812060271000000e+01 | -2.812060271000000e+01 | 1.410000000000000e-07 | -3.552713678800501e-15 | PASS |
| Ion-ion energy | 2.663589006000000e+01 | 2.663589006000000e+01 | 1.330000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.826763750000000e+00 | -7.826763750000000e+00 | 3.910000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.918544532000000e+01 | 4.918544532000000e+01 | 2.460000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -9.875261500000001e+00 | -9.875261500000001e+00 | 4.940000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -7.049359290000000e+00 | -7.049359290000000e+00 | 3.520000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -5.683490100000000e-01 | -5.683490100000000e-01 | 2.840000000000000e-07 | 0.000000000000000e+00 | PASS |
| van der Waals energy | -1.836890000000000e-03 | -1.836890000000000e-03 | 9.180000000000000e-08 | -2.168404344971009e-19 | PASS |
| Kinetic energy | 1.857653411000000e+01 | 1.857653411000000e+01 | 9.290000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -1.148989276900000e+02 | -1.148989276900000e+02 | 5.740000000000000e-08 | 0.000000000000000e+00 | PASS |
| Non-local energy | -4.793935280000000e+00 | -4.793935280000000e+00 | 2.400000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 up | -1.026574000000000e+00 | -1.026574000000000e+00 | 5.130000000000000e-06 | -2.220446049250313e-16 | PASS |
| Eigenvalue 2 up | -8.037400000000000e-01 | -8.037400000000000e-01 | 4.020000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 up | -4.882510000000000e-01 | -4.882510000000000e-01 | 2.440000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 up | -4.043450000000000e-01 | -4.043450000000000e-01 | 2.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 up | -4.027550000000000e-01 | -4.027550000000000e-01 | 2.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 up | -3.370480000000000e-01 | -3.370480000000000e-01 | 1.690000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 up | -2.492870000000000e-01 | -2.492870000000000e-01 | 1.250000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 up | -2.013820000000000e-01 | -2.013820000000000e-01 | 1.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | 1.754557910000000e-03 | 1.754557910000000e-03 | 8.770000000000000e-11 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | -2.749935400000000e-02 | -2.749935400000000e-02 | 1.370000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 1 (z) | -3.136261010000000e-02 | -3.136261010000000e-02 | 1.570000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 2 (x) | 7.914962629999999e-03 | 7.914962629999999e-03 | 3.960000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 2 (y) | 2.362849920000000e-02 | 2.362849920000000e-02 | 1.180000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | 7.452568630000000e-03 | 7.452568630000000e-03 | 7.450000000000000e-17 | 0.000000000000000e+00 | PASS |
| Force 3 (x) | -2.491926210000000e-02 | -2.491926210000000e-02 | 1.250000000000000e-09 | 3.469446951953614e-18 | PASS |
| Force 3 (y) | 1.256847600000000e-02 | 1.256847600000000e-02 | 6.280000000000000e-09 | -1.734723475976807e-18 | PASS |
| Force 3 (z) | -1.931224420000000e-03 | -1.931224420000000e-03 | 9.659999999999999e-11 | 0.000000000000000e+00 | PASS |
| Force 4 (x) | -6.935319420000000e-03 | -6.935319420000001e-03 | 3.470000000000000e-10 | 8.673617379884035e-19 | PASS |
| Force 4 (y) | -5.641535940000000e-03 | -5.641535940000000e-03 | 2.820000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 4 (z) | 2.684367620000000e-02 | 2.684367620000000e-02 | 1.340000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 5 (x) | -6.844685170000001e-02 | -6.844685170000001e-02 | 3.420000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 5 (y) | -8.752172630000001e-03 | -8.752172630000001e-03 | 4.380000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 5 (z) | 4.506194300000000e-02 | 4.506194300000000e-02 | 2.250000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 6 (x) | 4.527030720000000e-02 | 4.527030720000000e-02 | 2.260000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 6 (y) | 3.789184520000000e-02 | 3.789184520000000e-02 | 1.890000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 6 (z) | -7.154572700000000e-03 | -7.154572700000000e-03 | 3.580000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 7 (x) | 4.144815740000000e-02 | 4.144815740000000e-02 | 4.140000000000000e-16 | -6.938893903907228e-18 | PASS |
| Force 7 (y) | -2.425294550000000e-02 | -2.425294550000000e-02 | 1.210000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 7 (z) | -4.294460080000000e-02 | -4.294460080000000e-02 | 2.150000000000000e-09 | 0.000000000000000e+00 | PASS |