Input 01-nio.01-U5-gs.inp
Commits >
Commit e321051bfbbb5a5d40cc69c07d513888d3b3fbd3 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.657328986400000e+02 | -2.657328987200000e+02 | 1.330000000000000e-07 | 8.000000661922968e-08 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467744000000e+01 | 6.828467787000000e+01 | 4.730000000000000e-07 | -4.300000000512227e-07 | PASS |
| Exchange energy | -3.092393190000000e+01 | -3.092393220000000e+01 | 1.550000000000000e-06 | 2.999999999531155e-07 | PASS |
| Correlation energy | -2.028813950000000e+00 | -2.028813910000000e+00 | 4.400000000000000e-08 | -4.000000020099037e-08 | PASS |
| External energy | -2.832310682500000e+02 | -2.832310696200000e+02 | 1.510000000000000e-06 | 1.369999949929479e-06 | PASS |
| Eigenvalues sum | -3.164110592000000e+01 | -3.164110556000000e+01 | 3.910000000000000e-07 | -3.600000013648241e-07 | PASS |
| Kinetic energy | 1.590474843000000e+02 | 1.590474856000000e+02 | 1.430000000000000e-06 | -1.300000008086499e-06 | PASS |
| Hubbard energy | 1.301136700000000e-01 | 1.301135900000000e-01 | 8.799999999999999e-08 | 7.999999998564711e-08 | PASS |
| Total Magnetic Moment | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.100000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni1) | 1.810932000000000e+00 | 1.810932000000000e+00 | 9.050000000000000e-06 | -2.220446049250313e-16 | PASS |
| Local Magnetic Moment (Ni2) | -1.810931000000000e+00 | -1.810932000000000e+00 | 9.050000000000000e-06 | 1.000000000139778e-06 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.586807000000000e+00 | -2.586807000000000e+00 | 1.290000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.498924000000000e+00 | -2.498924000000000e+00 | 1.250000000000000e-05 | -4.440892098500626e-16 | PASS |
| Eigenvalue 16 | -5.335190000000000e-01 | -5.335190000000000e-01 | 2.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | -1.869320000000000e-01 | -1.869320000000000e-01 | 9.350000000000000e-08 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 down 3d4 | 9.308780700000000e-01 | 9.308780200000000e-01 | 4.650000000000000e-07 | 5.000000002919336e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.511098100000001e-01 | 9.511096800000000e-01 | 4.760000000000000e-07 | 1.300000000981072e-07 | PASS |
| Stress (11) | 7.074601897000000e-02 | 7.074603787000000e-02 | 2.080000000000000e-08 | -1.889999999560299e-08 | PASS |
| Stress (22) | 7.074601897000000e-02 | 7.074603787000000e-02 | 2.080000000000000e-08 | -1.889999999560299e-08 | PASS |
| Stress (33) | 7.074601897000000e-02 | 7.074603787000000e-02 | 2.080000000000000e-08 | -1.889999999560299e-08 | PASS |
| Stress (12) | 2.374747770000000e-04 | 2.374627141000000e-04 | 1.330000000000000e-08 | 1.206290000001350e-08 | PASS |
| Stress (21) | 2.374747770000000e-04 | 2.374627141000000e-04 | 1.330000000000000e-08 | 1.206290000001350e-08 | PASS |
| Stress (23) | -2.374747770000000e-04 | -2.374627141000000e-04 | 1.330000000000000e-08 | -1.206290000001350e-08 | PASS |
| Stress (32) | -2.374747770000000e-04 | -2.374627141000000e-04 | 1.330000000000000e-08 | -1.206290000001350e-08 | PASS |
| Stress (31) | -2.374747770000000e-04 | -2.374627141000000e-04 | 1.330000000000000e-08 | -1.206290000001350e-08 | PASS |
| Stress (13) | -2.374747770000000e-04 | -2.374627141000000e-04 | 1.330000000000000e-08 | -1.206290000001350e-08 | PASS |
| Pressure (H/b^3) | -7.074601899999999e-02 | -7.074603790000000e-02 | 2.080000000000000e-08 | 1.890000000948078e-08 | PASS |
| Pressure (GPa) | -2.081420497720000e+03 | -2.081421053755000e+03 | 6.120000000000000e-04 | 5.560349995903380e-04 | PASS |
| Hubbard Stress (11) | -8.138791469000000e-04 | -8.138791126000001e-04 | 3.770000000000000e-11 | -3.429999990631205e-11 | PASS |
| Hubbard Stress (22) | -8.138791469000000e-04 | -8.138791126000001e-04 | 3.770000000000000e-11 | -3.429999990631205e-11 | PASS |
| Hubbard Stress (33) | -8.138791469000000e-04 | -8.138791126000001e-04 | 3.770000000000000e-11 | -3.429999990631205e-11 | PASS |
| Force 1 (x) | 5.400865180000000e-13 | 4.435340897500000e-12 | 4.320000000000000e-12 | -3.895254379500000e-12 | PASS |
| Force 1 (y) | 5.386939360000000e-13 | 4.431355508500000e-12 | 4.320000000000000e-12 | -3.892661572500000e-12 | PASS |
| Force 1 (z) | -2.812228550000000e-12 | -5.577901800000000e-12 | 4.320000000000000e-12 | 2.765673250000000e-12 | PASS |
| Force 2 (x) | 4.889351960000000e-13 | 4.417445579000000e-12 | 4.320000000000000e-12 | -3.928510383000000e-12 | PASS |
| Force 2 (y) | 4.988514870000000e-13 | 4.421865360000000e-12 | 4.320000000000000e-12 | -3.923013873000000e-12 | PASS |
| Force 2 (z) | -2.822016780000000e-12 | -5.601915779999999e-12 | 4.320000000000000e-12 | 2.779898999999999e-12 | PASS |
| Force 3 (x) | -6.465910149999999e-08 | -5.598745555000001e-08 | 9.549999999999999e-09 | -8.671645949999989e-09 | PASS |
| Force 3 (y) | -6.465910530000001e-08 | -5.598746120000000e-08 | 9.549999999999999e-09 | -8.671644100000007e-09 | PASS |
| Force 3 (z) | 6.444864970000000e-08 | 5.652407419999999e-08 | 9.549999999999999e-09 | 7.924575500000008e-09 | PASS |
| Force 4 (x) | 6.465807240000000e-08 | 5.597858709999999e-08 | 9.549999999999999e-09 | 8.679485300000005e-09 | PASS |
| Force 4 (y) | 6.465806780000000e-08 | 5.597857880000000e-08 | 9.549999999999999e-09 | 8.679489000000002e-09 | PASS |
| Force 4 (z) | -6.444301549999999e-08 | -5.651282300000000e-08 | 9.549999999999999e-09 | -7.930192499999996e-09 | PASS |