Input 01-nio.01-U5-gs.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run foss-min-parallel-zen4: [foss2023a-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 | -2.657328921300000e+02 | -2.657328955200000e+02 | 4.340000000000000e-06 | 3.390000017589045e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467680000000e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | -7.900000014160469e-07 | PASS |
| Exchange energy | -3.092393165000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | 3.499999969847067e-07 | PASS |
| Correlation energy | -2.028813960000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -2.832310640800000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | 2.440000002934539e-06 | PASS |
| Eigenvalues sum | -3.164109984000000e+01 | -3.164110234000000e+01 | 3.300000000000000e-06 | 2.500000000793534e-06 | PASS |
| Kinetic energy | 1.590474806000000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | -1.945000008163333e-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 | 9.308776400000000e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | -6.000000007944095e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.511087800000000e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | -2.799999999636427e-07 | PASS |
| Force 1 (x) | -2.947533660000000e-12 | -1.799214150000000e-12 | 1.550000000000000e-12 | -1.148319510000000e-12 | PASS |
| Force 1 (y) | -2.958741350000000e-12 | -1.807591299500000e-12 | 1.540000000000000e-12 | -1.151150050500000e-12 | PASS |
| Force 1 (z) | 9.973289530000000e-12 | 6.679002310000000e-12 | 6.260000000000000e-12 | 3.294287220000001e-12 | PASS |
| Force 2 (x) | -2.985505160000000e-12 | -1.801781010000000e-12 | 1.590000000000000e-12 | -1.183724150000000e-12 | PASS |
| Force 2 (y) | -2.937930440000000e-12 | -1.786749201000000e-12 | 1.570000000000000e-12 | -1.151181239000000e-12 | PASS |
| Force 2 (z) | 9.948932670000001e-12 | 6.645382370000000e-12 | 6.330000000000000e-12 | 3.303550300000001e-12 | PASS |
| Force 3 (x) | -7.598474800000000e-08 | -5.045465870000000e-08 | 8.340000000000001e-08 | -2.553008930000000e-08 | PASS |
| Force 3 (y) | -7.598476420000000e-08 | -5.045467175000000e-08 | 8.340000000000001e-08 | -2.553009245000000e-08 | PASS |
| Force 3 (z) | 7.429528070000001e-08 | 4.951968255000000e-08 | 8.340000000000001e-08 | 2.477559815000001e-08 | PASS |
| Force 4 (x) | 7.599068110000000e-08 | 5.041273080000000e-08 | 8.340000000000001e-08 | 2.557795029999999e-08 | PASS |
| Force 4 (y) | 7.599066090000000e-08 | 5.041271820000000e-08 | 8.340000000000001e-08 | 2.557794270000001e-08 | PASS |
| Force 4 (z) | -7.431520290000000e-08 | -4.948133430000000e-08 | 8.340000000000001e-08 | -2.483386860000000e-08 | PASS |
| Stress (11) | 7.074601879000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 8.014999997030259e-09 | PASS |
| Stress (22) | 7.074601879000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 8.014999997030259e-09 | PASS |
| Stress (33) | 7.074601879000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 8.014999997030259e-09 | PASS |
| Stress (12) | 2.374939505000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -4.786900000003239e-09 | PASS |
| Stress (21) | 2.374939505000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -4.786900000003239e-09 | PASS |
| Stress (23) | -2.374939505000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.786900000003239e-09 | PASS |
| Stress (32) | -2.374939505000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.786900000003239e-09 | PASS |
| Stress (31) | -2.374939505000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.786900000003239e-09 | PASS |
| Stress (13) | -2.374939505000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.786900000003239e-09 | PASS |
| Pressure (H/b^3) | -7.074601880000000e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | -7.999999995789153e-09 | PASS |
| Pressure (GPa) | -2.081420492470000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | -2.357600001232640e-04 | PASS |
| Hubbard Stress (11) | -8.138793608000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -1.885000000057327e-10 | PASS |
| Hubbard Stress (22) | -8.138793608000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -1.885000000057327e-10 | PASS |
| Hubbard Stress (33) | -8.138793608000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -1.885000000057327e-10 | PASS |