Input 09-symmetrization_gga.02-spg143_sym.inp
Commits >
Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 5.690000000000000e-16 | 0.000000000000000e+00 | PASS |
| Total energy | -1.407157100000000e-01 | -1.407157100000000e-01 | 7.040000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.321018200000000e-01 | -1.321018200000000e-01 | 6.610000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.350048400000000e-01 | -1.350048400000000e-01 | 1.350000000000000e-15 | 0.000000000000000e+00 | PASS |
| Hartree energy | 3.166555000000000e-02 | 3.166555000000000e-02 | 1.580000000000000e-09 | 0.000000000000000e+00 | PASS |
| Exchange energy | -4.388674200000000e-01 | -4.388674200000000e-01 | 2.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -9.077120000000000e-02 | -9.077120000000000e-02 | 4.540000000000000e-06 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.754142900000000e-01 | 3.754142900000000e-01 | 1.880000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | 1.139447900000000e-01 | 1.139447900000000e-01 | 5.700000000000000e-08 | 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 | 9.746007853600410e-03 | 9.746007853600800e-03 | 4.870000000000000e-15 | -3.903127820947816e-16 | PASS |
| Density value 2 | 8.665922510580709e-03 | 8.665922510581105e-03 | 1.370000000000000e-15 | -3.955169525227120e-16 | PASS |
| Bader value 1 | 9.942475804336290e-03 | 9.942475804336361e-03 | 4.160000000000000e-15 | -7.112366251504909e-17 | PASS |
| Bader value 2 | 1.159413732622030e-02 | 1.159413732622100e-02 | 3.630000000000000e-15 | -7.008282842946301e-16 | PASS |
| Eigenvalue [ k=1, n=1 ] | -1.367970000000000e-01 | -1.367970000000000e-01 | 6.840000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=2 ] | 7.305900000000000e-02 | 7.305900000000000e-02 | 3.650000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=3 ] | 1.368550000000000e-01 | 1.368550000000000e-01 | 6.840000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=1 ] | -1.116430000000000e-01 | -1.116430000000000e-01 | 5.580000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=2 ] | 8.497700000000000e-02 | 8.497700000000000e-02 | 8.500000000000000e-16 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=3 ] | 9.742600000000000e-02 | 9.742600000000001e-02 | 4.870000000000000e-05 | -1.387778780781446e-17 | PASS |
| Current value 1 | 6.821238431622290e-10 | 6.821238431997870e-10 | 1.730000000000000e-18 | -3.755792891781708e-20 | PASS |
| Force 1 (x) | 1.715890210000000e-01 | 1.715890210000000e-01 | 8.580000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | 2.359570140000000e-01 | 2.359570140000000e-01 | 1.180000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 2 (x) | 1.185502580000000e-01 | 1.185502580000000e-01 | 5.930000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force 2 (y) | -2.665789580000000e-01 | -2.665789580000000e-01 | 2.670000000000000e-15 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | 2.101366390000000e-17 | 2.101342860000000e-17 | 5.800000000000000e-22 | 2.353000000005306e-22 | PASS |
| Force 3 (x) | -2.901392790000000e-01 | -2.901392790000000e-01 | 1.450000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 3 (y) | 3.062194400000000e-02 | 3.062194400000000e-02 | 1.530000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force 3 (z) | 1.451805060000000e-17 | 1.451814480000000e-17 | 4.140000000000000e-22 | -9.420000000115926e-23 | PASS |