Input 07-symmetrization_lda.03-spg75_sym.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-serial-debug: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -2.103109770000000e+00 | -2.103109770000000e+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 | -1.303790230000000e+00 | -1.303790230000000e+00 | 6.520000000000000e-08 | 2.220446049250313e-16 | PASS |
| Hartree energy | 1.003447220000000e+00 | 1.003447220000000e+00 | 5.020000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -9.784440700000000e-01 | -9.784440700000000e-01 | 4.890000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.808169600000000e-01 | -1.808169600000000e-01 | 9.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.765725810000000e+00 | 1.765725810000000e+00 | 8.830000000000000e-08 | -2.220446049250313e-16 | PASS |
| External energy | -3.564512230000000e+00 | -3.564512230000000e+00 | 1.780000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=1 ] | -4.829550000000000e-01 | -4.829460000000000e-01 | 2.410000000000000e-05 | -9.000000000036756e-06 | 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 | 2.130263477480980e-02 | 2.130263477467620e-02 | 4.000000000000000e-12 | 1.336014632258298e-13 | PASS |
| Density value 2 | 3.142732086250630e-02 | 3.142732086249560e-02 | 3.120000000000000e-13 | 1.069283550592104e-14 | PASS |
| Bader value 1 | 4.403399221124270e-02 | 4.403399221249000e-02 | 9.000000000000000e-11 | -1.247300873696844e-12 | PASS |
| Bader value 2 | 7.473474383133090e-02 | 7.473474383232720e-02 | 4.560000000000000e-11 | -9.963002645108077e-13 | PASS |
| Force 1 (x) | 3.876341610000000e-03 | 3.876341610000000e-03 | 1.940000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | 3.388581500000000e-03 | 3.388581510000000e-03 | 1.690000000000000e-10 | -9.999999960041972e-12 | PASS |
| Force 1 (z) | 5.793588260000000e-15 | 5.738390460000000e-15 | 5.320000000000000e-17 | 5.519779999999940e-17 | FAIL |
| Force 2 (x) | -3.388581500000000e-03 | -3.388581510000000e-03 | 1.690000000000000e-10 | 9.999999960041972e-12 | PASS |
| Force 2 (y) | 3.876341610000000e-03 | 3.876341610000000e-03 | 1.940000000000000e-10 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | 6.461357370000000e-16 | 6.720054075000000e-16 | 3.040000000000000e-15 | -2.586967049999998e-17 | PASS |