Input 01-nio.01-U5-gs.inp
Commits >
Commit c2137da3c7eed40c7b1d2dc83d2ec8c4c87fbf0f >
Run intel_omp_autotools: [intel2023a-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 | -2.657328986400000e+02 | -2.657328955200000e+02 | 4.340000000000000e-06 | -3.119999973932863e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467744000000e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | -1.500000053056283e-07 | PASS |
| Exchange energy | -3.092393190000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | 9.999999761589606e-08 | PASS |
| Correlation energy | -2.028813950000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 1.999999987845058e-08 | PASS |
| External energy | -2.832310682500000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | -1.730000008137722e-06 | PASS |
| Eigenvalues sum | -3.164110592000000e+01 | -3.164110234000000e+01 | 3.300000000000000e-06 | -3.580000001335293e-06 | FAIL |
| Kinetic energy | 1.590474843000000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | 1.754999999548090e-06 | PASS |
| Hubbard energy | 1.301136700000000e-01 | 1.301135500000000e-01 | 5.000000000000000e-08 | 1.199999999923484e-07 | FAIL |
| Total Magnetic Moment | 0.000000000000000e+00 | -1.000000000000000e-06 | 1.100000000000000e-06 | 1.000000000000000e-06 | PASS |
| Local Magnetic Moment (Ni1) | 1.810932000000000e+00 | 1.810932000000000e+00 | 9.050000000000000e-06 | -2.220446049250313e-16 | PASS |
| Local Magnetic Moment (Ni2) | -1.810931000000000e+00 | -1.810930000000000e+00 | 9.050000000000000e-05 | -1.000000000139778e-06 | 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 | 9.308780700000000e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | 3.699999999717818e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.511098100000001e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | 7.500000001048335e-07 | PASS |
| Force 1 (x) | 5.337980350000000e-13 | -1.799214150000000e-12 | 1.550000000000000e-12 | 2.333012185000000e-12 | FAIL |
| Force 1 (y) | 5.369424660000000e-13 | -1.807591299500000e-12 | 1.540000000000000e-12 | 2.344533765500000e-12 | FAIL |
| Force 1 (z) | -2.829085370000000e-12 | 6.679002310000000e-12 | 6.260000000000000e-12 | -9.508087680000000e-12 | FAIL |
| Force 2 (x) | 5.445125210000000e-13 | -1.801781010000000e-12 | 1.590000000000000e-12 | 2.346293531000000e-12 | FAIL |
| Force 2 (y) | 5.336934840000000e-13 | -1.786749201000000e-12 | 1.570000000000000e-12 | 2.320442685000000e-12 | FAIL |
| Force 2 (z) | -2.833064050000000e-12 | 6.645382370000000e-12 | 6.330000000000000e-12 | -9.478446420000000e-12 | FAIL |
| Force 3 (x) | -6.466024840000000e-08 | -5.045465870000000e-08 | 8.340000000000001e-08 | -1.420558970000000e-08 | PASS |
| Force 3 (y) | -6.466024500000000e-08 | -5.045467175000000e-08 | 8.340000000000001e-08 | -1.420557325000000e-08 | PASS |
| Force 3 (z) | 6.444976640000000e-08 | 4.951968255000000e-08 | 8.340000000000001e-08 | 1.493008385000000e-08 | PASS |
| Force 4 (x) | 6.465917010000000e-08 | 5.041273080000000e-08 | 8.340000000000001e-08 | 1.424643930000000e-08 | PASS |
| Force 4 (y) | 6.465917440000000e-08 | 5.041271820000000e-08 | 8.340000000000001e-08 | 1.424645620000000e-08 | PASS |
| Force 4 (z) | -6.444410430000000e-08 | -4.948133430000000e-08 | 8.340000000000001e-08 | -1.496277000000000e-08 | PASS |
| Stress (11) | 7.074601897000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 8.194999998045738e-09 | PASS |
| Stress (22) | 7.074601897000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 8.194999998045738e-09 | PASS |
| Stress (33) | 7.074601897000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 8.194999998045738e-09 | PASS |
| Stress (12) | 2.374747772000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -2.396020000000566e-08 | FAIL |
| Stress (21) | 2.374747772000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -2.396020000000566e-08 | FAIL |
| Stress (23) | -2.374747772000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 2.396020000000566e-08 | FAIL |
| Stress (32) | -2.374747772000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 2.396020000000566e-08 | FAIL |
| Stress (31) | -2.374747772000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 2.396020000000566e-08 | FAIL |
| Stress (13) | -2.374747772000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 2.396020000000566e-08 | FAIL |
| Pressure (H/b^3) | -7.074601899999999e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | -8.199999984581652e-09 | PASS |
| Pressure (GPa) | -2.081420497720000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | -2.410100000815873e-04 | PASS |
| Hubbard Stress (11) | -8.138791469000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | 2.540000002861087e-11 | PASS |
| Hubbard Stress (22) | -8.138791469000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | 2.540000002861087e-11 | PASS |
| Hubbard Stress (33) | -8.138791469000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | 2.540000002861087e-11 | PASS |