Input 01-nio.01-U5-gs.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
Run foss_omp_autotools: [foss2023a-serial]
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 | -2.657328925500000e+02 | -2.657328955200000e+02 | 4.340000000000000e-06 | 2.970000025470654e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467687000000e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | -7.200000027296483e-07 | PASS |
| Exchange energy | -3.092393160000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | 3.999999975690116e-07 | PASS |
| Correlation energy | -2.028813960000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -2.832310639900000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | 2.530000017486600e-06 | PASS |
| Eigenvalues sum | -3.164110015000000e+01 | -3.164110234000000e+01 | 3.300000000000000e-06 | 2.190000000013015e-06 | PASS |
| Kinetic energy | 1.590474804000000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | -2.144999996289698e-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 | 9.308776300000000e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | -7.000000001866624e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.511087700000000e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | -2.899999999028680e-07 | PASS |
| Force 1 (x) | -3.068071980000000e-12 | -1.799214150000000e-12 | 1.550000000000000e-12 | -1.268857830000000e-12 | PASS |
| Force 1 (y) | -3.061610020000000e-12 | -1.807591299500000e-12 | 1.540000000000000e-12 | -1.254018720500000e-12 | PASS |
| Force 1 (z) | 7.752416890000000e-12 | 6.679002310000000e-12 | 6.260000000000000e-12 | 1.073414580000001e-12 | PASS |
| Force 2 (x) | -3.020617750000000e-12 | -1.801781010000000e-12 | 1.590000000000000e-12 | -1.218836740000000e-12 | PASS |
| Force 2 (y) | -3.043864700000000e-12 | -1.786749201000000e-12 | 1.570000000000000e-12 | -1.257115499000000e-12 | PASS |
| Force 2 (z) | 7.745993810000000e-12 | 6.645382370000000e-12 | 6.330000000000000e-12 | 1.100611440000000e-12 | PASS |
| Force 3 (x) | -4.680664070000000e-08 | -5.045465870000000e-08 | 8.340000000000001e-08 | 3.648018000000000e-09 | PASS |
| Force 3 (y) | -4.680663250000000e-08 | -5.045467175000000e-08 | 8.340000000000001e-08 | 3.648039249999997e-09 | PASS |
| Force 3 (z) | 4.515674080000000e-08 | 4.951968255000000e-08 | 8.340000000000001e-08 | -4.362941749999998e-09 | PASS |
| Force 4 (x) | 4.681272930000000e-08 | 5.041273080000000e-08 | 8.340000000000001e-08 | -3.600001500000005e-09 | PASS |
| Force 4 (y) | 4.681273800000000e-08 | 5.041271820000000e-08 | 8.340000000000001e-08 | -3.599980199999996e-09 | PASS |
| Force 4 (z) | -4.517223920000000e-08 | -4.948133430000000e-08 | 8.340000000000001e-08 | 4.309095099999998e-09 | PASS |
| Stress (11) | 7.074601795000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 7.174999996917286e-09 | PASS |
| Stress (22) | 7.074601795000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 7.174999996917286e-09 | PASS |
| Stress (33) | 7.074601795000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 7.174999996917286e-09 | PASS |
| Stress (12) | 2.374932943000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -5.443099999994120e-09 | PASS |
| Stress (21) | 2.374932943000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -5.443099999994120e-09 | PASS |
| Stress (23) | -2.374932943000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 5.443099999994120e-09 | PASS |
| Stress (32) | -2.374932943000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 5.443099999994120e-09 | PASS |
| Stress (31) | -2.374932943000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 5.443099999994120e-09 | PASS |
| Stress (13) | -2.374932943000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 5.443099999994120e-09 | PASS |
| Pressure (H/b^3) | -7.074601790000000e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | -7.099999990711758e-09 | PASS |
| Pressure (GPa) | -2.081420467710000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | -2.110000000357104e-04 | PASS |
| Hubbard Stress (11) | -8.138793274000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -1.551000000090882e-10 | PASS |
| Hubbard Stress (22) | -8.138793274000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -1.551000000090882e-10 | PASS |
| Hubbard Stress (33) | -8.138793274000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -1.551000000090882e-10 | PASS |