Input 01-nio.01-U5-gs.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
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 | -2.657328926100000e+02 | -2.657328955200000e+02 | 4.340000000000000e-06 | 2.909999977873667e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467688000001e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | -7.099999947968172e-07 | PASS |
| Exchange energy | -3.092393166000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | 3.399999961573030e-07 | PASS |
| Correlation energy | -2.028813960000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -2.832310642400000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | 2.279999989696080e-06 | PASS |
| Eigenvalues sum | -3.164110004000000e+01 | -3.164110234000000e+01 | 3.300000000000000e-06 | 2.299999998456315e-06 | PASS |
| Kinetic energy | 1.590474806900000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | -1.855000022032982e-06 | PASS |
| Hubbard energy | 1.301135400000000e-01 | 1.301135500000000e-01 | 5.000000000000000e-08 | -9.999999994736442e-09 | PASS |
| Total Magnetic Moment | 0.000000000000000e+00 | -1.000000000000000e-06 | 1.100000000000000e-06 | 1.000000000000000e-06 | PASS |
| Local Magnetic Moment (Ni1) | 1.810929000000000e+00 | 1.810932000000000e+00 | 9.050000000000000e-06 | -3.000000000197289e-06 | PASS |
| Local Magnetic Moment (Ni2) | -1.810929000000000e+00 | -1.810930000000000e+00 | 9.050000000000000e-05 | 9.999999999177334e-07 | 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 | -2.586808000000000e+00 | 1.290000000000000e-05 | 1.000000000139778e-06 | 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 | 9.308775000000000e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | -2.000000000057511e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.511085400000000e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | -5.199999999483396e-07 | PASS |
| Force 1 (x) | -2.804353050000000e-12 | -1.799214150000000e-12 | 1.550000000000000e-12 | -1.005138900000000e-12 | PASS |
| Force 1 (y) | -2.785428980000000e-12 | -1.807591299500000e-12 | 1.540000000000000e-12 | -9.778376804999999e-13 | PASS |
| Force 1 (z) | 7.176358180000000e-12 | 6.679002310000000e-12 | 6.260000000000000e-12 | 4.973558700000004e-13 | PASS |
| Force 2 (x) | -2.762213680000000e-12 | -1.801781010000000e-12 | 1.590000000000000e-12 | -9.604326700000003e-13 | PASS |
| Force 2 (y) | -2.787420850000000e-12 | -1.786749201000000e-12 | 1.570000000000000e-12 | -1.000671649000000e-12 | PASS |
| Force 2 (z) | 7.141839370000000e-12 | 6.645382370000000e-12 | 6.330000000000000e-12 | 4.964570000000008e-13 | PASS |
| Force 3 (x) | -5.942175230000000e-08 | -5.045465870000000e-08 | 8.340000000000001e-08 | -8.967093600000000e-09 | PASS |
| Force 3 (y) | -5.942174920000000e-08 | -5.045467175000000e-08 | 8.340000000000001e-08 | -8.967077450000003e-09 | PASS |
| Force 3 (z) | 5.774948790000000e-08 | 4.951968255000000e-08 | 8.340000000000001e-08 | 8.229805349999998e-09 | PASS |
| Force 4 (x) | 5.942731880000000e-08 | 5.041273080000000e-08 | 8.340000000000001e-08 | 9.014587999999999e-09 | PASS |
| Force 4 (y) | 5.942732200000000e-08 | 5.041271820000000e-08 | 8.340000000000001e-08 | 9.014603800000001e-09 | PASS |
| Force 4 (z) | -5.776380610000000e-08 | -4.948133430000000e-08 | 8.340000000000001e-08 | -8.282471800000002e-09 | PASS |
| Stress (11) | 7.074602027000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 9.494999994585918e-09 | PASS |
| Stress (22) | 7.074602027000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 9.494999994585918e-09 | PASS |
| Stress (33) | 7.074602027000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 9.494999994585918e-09 | PASS |
| Stress (12) | 2.374952896000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -3.447800000008902e-09 | PASS |
| Stress (21) | 2.374952896000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -3.447800000008902e-09 | PASS |
| Stress (23) | -2.374952896000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 3.447800000008902e-09 | PASS |
| Stress (32) | -2.374952896000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 3.447800000008902e-09 | PASS |
| Stress (31) | -2.374952896000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 3.447800000008902e-09 | PASS |
| Stress (13) | -2.374952896000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 3.447800000008902e-09 | PASS |
| Pressure (H/b^3) | -7.074602030000000e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | -9.499999994999619e-09 | PASS |
| Pressure (GPa) | -2.081420536170000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | -2.794600000015635e-04 | PASS |
| Hubbard Stress (11) | -8.138792155000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -4.320000000085367e-11 | PASS |
| Hubbard Stress (22) | -8.138792155000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -4.320000000085367e-11 | PASS |
| Hubbard Stress (33) | -8.138792155000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -4.320000000085367e-11 | PASS |