Input 09-symmetrization_gga.02-spg143_sym.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-05 | 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 | 3.166544000000000e-02 | 1.580000000000000e-07 | 1.099999999976120e-07 | PASS |
| Exchange energy | -4.388674200000000e-01 | -4.388670000000000e-01 | 2.190000000000000e-05 | -4.200000000009751e-07 | PASS |
| Correlation energy | -9.077120000000000e-02 | -9.077142000000001e-02 | 4.540000000000000e-07 | 2.200000000091018e-07 | PASS |
| Kinetic energy | 3.754142900000000e-01 | 3.754144700000000e-01 | 1.880000000000000e-07 | -1.800000000162782e-07 | PASS |
| External energy | 1.139447900000000e-01 | 1.139447900000000e-01 | 5.700000000000000e-08 | 0.000000000000000e+00 | 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) | 8.651746990000000e-16 | 8.638736560000000e-16 | 5.030000000000000e-18 | 1.301043000000011e-18 | 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) | 1.542795970000000e-15 | 1.544492580000000e-15 | 4.140000000000000e-18 | -1.696610000000027e-18 | 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 | 9.746007849099160e-03 | 9.746007849100480e-03 | 1.630000000000000e-15 | -1.320124565218350e-15 | PASS |
| Density value 2 | 8.665922507725550e-03 | 8.665922507726470e-03 | 1.440000000000000e-15 | -9.194034422677078e-16 | PASS |
| Bader value 1 | 9.942475799135840e-03 | 9.942475799135337e-03 | 4.150000000000000e-15 | 5.030698080332741e-16 | PASS |
| Bader value 2 | 1.159413732288910e-02 | 1.159413732288890e-02 | 5.390000000000000e-15 | 1.994931997373328e-16 | PASS |
| Eigenvalue [ k=1, n=1 ] | -1.367970000000000e-01 | -1.367960000000000e-01 | 6.840000000000000e-06 | -1.000000000001000e-06 | PASS |
| Eigenvalue [ k=1, n=2 ] | 7.305900000000000e-02 | 7.306000000000000e-02 | 3.650000000000000e-04 | -1.000000000001000e-06 | 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 | -1.116420000000000e-01 | 5.580000000000000e-06 | -1.000000000001000e-06 | PASS |
| Eigenvalue [ k=2, n=2 ] | 8.497700000000000e-02 | 8.497800000000000e-02 | 4.250000000000000e-05 | -1.000000000001000e-06 | PASS |
| Eigenvalue [ k=2, n=3 ] | 9.742600000000000e-02 | 9.742700000000000e-02 | 4.870000000000000e-05 | -1.000000000001000e-06 | PASS |
| Current value 1 | 6.821263111605740e-10 | 6.821263115885130e-10 | 2.550000000000000e-18 | -4.279389947721649e-19 | PASS |