Input 01-nio.01-U5-gs.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
Run foss_cmake: [foss2023a-mpi, foss-full-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 | -2.657328933200000e+02 | -2.657328955200000e+02 | 4.340000000000000e-06 | 2.199999983076850e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467784999999e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | 2.599999930907870e-07 | PASS |
| Exchange energy | -3.092393174000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | 2.599999966435007e-07 | PASS |
| Correlation energy | -2.028813960000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -2.832310661900000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | 3.300000344097498e-07 | PASS |
| Eigenvalues sum | -3.164109988000000e+01 | -3.164110234000000e+01 | 3.300000000000000e-06 | 2.460000001036633e-06 | PASS |
| Kinetic energy | 1.590474817700000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | -7.750000179385097e-07 | PASS |
| Hubbard energy | 1.301135300000000e-01 | 1.301135500000000e-01 | 5.000000000000000e-08 | -1.999999998947288e-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 | 9.308775800000000e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | -1.200000000478596e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.511085900000000e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | -4.699999999191462e-07 | PASS |
| Force 1 (x) | -2.625926790000000e-12 | -1.799214150000000e-12 | 1.550000000000000e-12 | -8.267126400000000e-13 | PASS |
| Force 1 (y) | -2.631491680000000e-12 | -1.807591299500000e-12 | 1.540000000000000e-12 | -8.239003805000002e-13 | PASS |
| Force 1 (z) | 4.911347210000000e-12 | 6.679002310000000e-12 | 6.260000000000000e-12 | -1.767655099999999e-12 | PASS |
| Force 2 (x) | -2.637476450000000e-12 | -1.801781010000000e-12 | 1.590000000000000e-12 | -8.356954400000003e-13 | PASS |
| Force 2 (y) | -2.615022980000000e-12 | -1.786749201000000e-12 | 1.570000000000000e-12 | -8.282737789999999e-13 | PASS |
| Force 2 (z) | 4.904841810000000e-12 | 6.645382370000000e-12 | 6.330000000000000e-12 | -1.740540559999999e-12 | PASS |
| Force 3 (x) | -1.125992580000000e-07 | -5.045465870000000e-08 | 8.340000000000001e-08 | -6.214459929999999e-08 | PASS |
| Force 3 (y) | -1.125992680000000e-07 | -5.045467175000000e-08 | 8.340000000000001e-08 | -6.214459625000000e-08 | PASS |
| Force 3 (z) | 1.108322500000000e-07 | 4.951968255000000e-08 | 8.340000000000001e-08 | 6.131256745000000e-08 | PASS |
| Force 4 (x) | 1.126045220000000e-07 | 5.041273080000000e-08 | 8.340000000000001e-08 | 6.219179119999999e-08 | PASS |
| Force 4 (y) | 1.126045140000000e-07 | 5.041271820000000e-08 | 8.340000000000001e-08 | 6.219179580000002e-08 | PASS |
| Force 4 (z) | -1.108420660000000e-07 | -4.948133430000000e-08 | 8.340000000000001e-08 | -6.136073170000000e-08 | PASS |
| Stress (11) | 7.074601248000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 1.704999988416667e-09 | PASS |
| Stress (22) | 7.074601248000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 1.704999988416667e-09 | PASS |
| Stress (33) | 7.074601248000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 1.704999988416667e-09 | PASS |
| Stress (12) | 2.374946420000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -4.095400000001621e-09 | PASS |
| Stress (21) | 2.374946420000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -4.095400000001621e-09 | PASS |
| Stress (23) | -2.374946420000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.095400000001621e-09 | PASS |
| Stress (32) | -2.374946420000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.095400000001621e-09 | PASS |
| Stress (31) | -2.374946420000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.095400000001621e-09 | PASS |
| Stress (13) | -2.374946420000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.095400000001621e-09 | PASS |
| Pressure (H/b^3) | -7.074601250000000e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | -1.699999988002965e-09 | PASS |
| Pressure (GPa) | -2.081420306850000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | -5.013999998482177e-05 | PASS |
| Hubbard Stress (11) | -8.138792333000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -6.099999997309646e-11 | PASS |
| Hubbard Stress (22) | -8.138792333000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -6.099999997309646e-11 | PASS |
| Hubbard Stress (33) | -8.138792333000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -6.099999997309646e-11 | PASS |