Input 02-cu2_hgh.01_gs.inp
Commits >
Commit 4104ea28a473696fae3c7fad4406bf86d5f6976c >
Run foss-serial-full: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.047477922700000e+02 | -1.047477922600000e+02 | 5.240000000000000e-08 | -1.000000793283107e-08 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.427562091000000e+01 | -1.427562080000000e+01 | 7.140000000000000e-07 | -1.100000019960135e-07 | PASS |
| Hartree energy | 1.254766983800000e+02 | 1.254766984400000e+02 | 6.270000000000000e-08 | -6.000000496442226e-08 | PASS |
| Int[n*v_xc] | -1.990045913000000e+01 | -1.990045914000000e+01 | 1.100000000000000e-08 | 1.000000082740371e-08 | PASS |
| Exchange energy | -1.375660836000000e+01 | -1.375660836000000e+01 | 6.879999999999999e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.389323760000000e+00 | -1.389323760000000e+00 | 6.949999999999999e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.495742624100000e+02 | 1.495742624250000e+02 | 2.750000000000000e-08 | -1.500001189924660e-08 | PASS |
| External energy | -3.949028209300000e+02 | -3.949028210000000e+02 | 1.970000000000000e-07 | 6.999999868639861e-08 | PASS |
| Eigenvalue 1 | -2.046222000000000e+00 | -2.046222000000000e+00 | 2.050000000000000e-14 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.046000000000000e+00 | -2.046000000000000e+00 | 1.020000000000000e-02 | 4.440892098500626e-16 | PASS |
| Eigenvalue 3 | -7.768330000000000e-01 | -7.768330000000000e-01 | 3.880000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -7.471970000000000e-01 | -7.471970000000000e-01 | 3.740000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -2.988120000000000e-01 | -2.988120000000000e-01 | 1.490000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 | -2.681740000000000e-01 | -2.681740000000000e-01 | 2.680000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -2.681740000000000e-01 | -2.681740000000000e-01 | 2.680000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.142310000000000e-01 | -2.142310000000000e-01 | 1.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -2.142310000000000e-01 | -2.142310000000000e-01 | 1.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | -1.545930000000000e-01 | -1.545930000000000e-01 | 7.730000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 11 | -1.042410000000000e-01 | -1.042410000000000e-01 | 5.210000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 12 | -8.014200000000000e-02 | -8.014200000000000e-02 | 4.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 13 | -6.344700000000000e-02 | -6.344700000000000e-02 | 6.340000000000000e-16 | 0.000000000000000e+00 | PASS |
| Force 1 x | 5.049398490000000e-10 | 3.024648536500000e-10 | 4.210000000000000e-10 | 2.024749953500000e-10 | PASS |
| Force 1 y | 5.080182000000000e-10 | -1.382041600000000e-08 | 5.370000000000000e-08 | 1.432843420000000e-08 | PASS |
| Force 1 z | -6.020798540000000e-02 | -6.020798280000000e-02 | 3.020000000000000e-09 | -2.599999993080360e-09 | PASS |
| Force 2 x | 5.804635550000000e-11 | 5.778437180000000e-11 | 2.500000000000000e-11 | 2.619836999999990e-13 | PASS |
| Force 2 y | 3.313420910000000e-10 | -1.592245410000000e-08 | 5.130000000000000e-08 | 1.625379619100000e-08 | PASS |
| Force 2 z | 6.020798680000000e-02 | 6.020798840000000e-02 | 3.010000000000000e-09 | -1.600000000545609e-09 | PASS |