Input 01-nio.01-U5-gs.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-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 | -2.657328919900000e+02 | -2.657328955200000e+02 | 4.340000000000000e-06 | 3.530000014961843e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467750999999e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | -8.000000661922968e-08 | PASS |
| Exchange energy | -3.092393181000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | 1.899999979571021e-07 | PASS |
| Correlation energy | -2.028813950000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 1.999999987845058e-08 | PASS |
| External energy | -2.832310654400000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | 1.080000004094472e-06 | PASS |
| Eigenvalues sum | -3.164109917000000e+01 | -3.164110234000000e+01 | 3.300000000000000e-06 | 3.169999999386164e-06 | PASS |
| Kinetic energy | 1.590474814200000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | -1.125000011370503e-06 | PASS |
| Hubbard energy | 1.301135200000000e-01 | 1.301135500000000e-01 | 5.000000000000000e-08 | -2.999999998420932e-08 | 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 | 9.308778000000000e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | 9.999999994736442e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.511090400000000e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | -1.999999998947288e-08 | PASS |
| Force 1 (x) | -3.059878590000000e-12 | -1.799214150000000e-12 | 1.550000000000000e-12 | -1.260664440000000e-12 | PASS |
| Force 1 (y) | -3.065038170000000e-12 | -1.807591299500000e-12 | 1.540000000000000e-12 | -1.257446870500000e-12 | PASS |
| Force 1 (z) | 1.141833490000000e-11 | 6.679002310000000e-12 | 6.260000000000000e-12 | 4.739332590000000e-12 | PASS |
| Force 2 (x) | -3.064796560000000e-12 | -1.801781010000000e-12 | 1.590000000000000e-12 | -1.263015550000000e-12 | PASS |
| Force 2 (y) | -3.041225110000000e-12 | -1.786749201000000e-12 | 1.570000000000000e-12 | -1.254475909000000e-12 | PASS |
| Force 2 (z) | 1.136433970000000e-11 | 6.645382370000000e-12 | 6.330000000000000e-12 | 4.718957330000000e-12 | PASS |
| Force 3 (x) | -4.373233540000000e-08 | -5.045465870000000e-08 | 8.340000000000001e-08 | 6.722323299999998e-09 | PASS |
| Force 3 (y) | -4.373234500000000e-08 | -5.045467175000000e-08 | 8.340000000000001e-08 | 6.722326750000000e-09 | PASS |
| Force 3 (z) | 4.213896720000000e-08 | 4.951968255000000e-08 | 8.340000000000001e-08 | -7.380715349999999e-09 | PASS |
| Force 4 (x) | 4.373846010000000e-08 | 5.041273080000000e-08 | 8.340000000000001e-08 | -6.674270700000003e-09 | PASS |
| Force 4 (y) | 4.373845130000000e-08 | 5.041271820000000e-08 | 8.340000000000001e-08 | -6.674266899999998e-09 | PASS |
| Force 4 (z) | -4.216174990000000e-08 | -4.948133430000000e-08 | 8.340000000000001e-08 | 7.319584399999995e-09 | PASS |
| Stress (11) | 7.074602038000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 9.604999989809571e-09 | PASS |
| Stress (22) | 7.074602038000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 9.604999989809571e-09 | PASS |
| Stress (33) | 7.074602038000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 9.604999989809571e-09 | PASS |
| Stress (12) | 2.374953196000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -3.417799999993251e-09 | PASS |
| Stress (21) | 2.374953196000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -3.417799999993251e-09 | PASS |
| Stress (23) | -2.374953196000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 3.417799999993251e-09 | PASS |
| Stress (32) | -2.374953196000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 3.417799999993251e-09 | PASS |
| Stress (31) | -2.374953196000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 3.417799999993251e-09 | PASS |
| Stress (13) | -2.374953196000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 3.417799999993251e-09 | PASS |
| Pressure (H/b^3) | -7.074602040000000e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | -9.599999989395869e-09 | PASS |
| Pressure (GPa) | -2.081420539200000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | -2.824899997904140e-04 | PASS |
| Hubbard Stress (11) | -8.138793924000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -2.200999999662015e-10 | PASS |
| Hubbard Stress (22) | -8.138793924000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -2.200999999662015e-10 | PASS |
| Hubbard Stress (33) | -8.138793924000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -2.200999999662015e-10 | PASS |