Input 01-nio.01-U5-gs.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
Run foss_min_autotools: [foss2022a-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 | -2.657328991000000e+02 | -2.657328955200000e+02 | 4.340000000000000e-06 | -3.579999997782579e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467889000000e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | 1.299999993875645e-06 | PASS |
| Exchange energy | -3.092393230000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | -3.000000035058292e-07 | PASS |
| Correlation energy | -2.028813960000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -2.832310698900000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | -3.370000001723383e-06 | PASS |
| Eigenvalues sum | -3.164110504000000e+01 | -3.164110234000000e+01 | 3.300000000000000e-06 | -2.699999999578040e-06 | PASS |
| Kinetic energy | 1.590474849100000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | 2.365000000281725e-06 | PASS |
| Hubbard energy | 1.301135800000000e-01 | 1.301135500000000e-01 | 5.000000000000000e-08 | 3.000000001196490e-08 | PASS |
| 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) | -1.810932000000000e+00 | -1.810930000000000e+00 | 9.050000000000000e-05 | -2.000000000057511e-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 | -2.586808000000000e+00 | -2.586808000000000e+00 | 1.290000000000000e-05 | 0.000000000000000e+00 | 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 | 9.308779500000000e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | 2.499999999239222e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.511095700000000e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | 5.100000000091143e-07 | PASS |
| Force 1 (x) | -3.915540420000000e-13 | -1.799214150000000e-12 | 1.550000000000000e-12 | 1.407660108000000e-12 | PASS |
| Force 1 (y) | -4.050630790000000e-13 | -1.807591299500000e-12 | 1.540000000000000e-12 | 1.402528220500000e-12 | PASS |
| Force 1 (z) | 9.888684220000000e-13 | 6.679002310000000e-12 | 6.260000000000000e-12 | -5.690133888000000e-12 | PASS |
| Force 2 (x) | -3.586954960000000e-13 | -1.801781010000000e-12 | 1.590000000000000e-12 | 1.443085514000000e-12 | PASS |
| Force 2 (y) | -3.635371620000000e-13 | -1.786749201000000e-12 | 1.570000000000000e-12 | 1.423212039000000e-12 | PASS |
| Force 2 (z) | 8.942716440000000e-13 | 6.645382370000000e-12 | 6.330000000000000e-12 | -5.751110725999999e-12 | PASS |
| Force 3 (x) | 3.406342010000000e-09 | -5.045465870000000e-08 | 8.340000000000001e-08 | 5.386100071000000e-08 | PASS |
| Force 3 (y) | 3.406349770000000e-09 | -5.045467175000000e-08 | 8.340000000000001e-08 | 5.386102152000000e-08 | PASS |
| Force 3 (z) | -3.637522470000000e-09 | 4.951968255000000e-08 | 8.340000000000001e-08 | -5.315720502000000e-08 | PASS |
| Force 4 (x) | -3.405591760000000e-09 | 5.041273080000000e-08 | 8.340000000000001e-08 | -5.381832256000000e-08 | PASS |
| Force 4 (y) | -3.405581170000000e-09 | 5.041271820000000e-08 | 8.340000000000001e-08 | -5.381829937000000e-08 | PASS |
| Force 4 (z) | 3.635639330000000e-09 | -4.948133430000000e-08 | 8.340000000000001e-08 | 5.311697363000000e-08 | PASS |
| Stress (11) | 7.074599940000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | -1.137500001135994e-08 | PASS |
| Stress (22) | 7.074599940000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | -1.137500001135994e-08 | PASS |
| Stress (33) | 7.074599940000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | -1.137500001135994e-08 | PASS |
| Stress (12) | 2.375041804000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | 5.442999999989099e-09 | PASS |
| Stress (21) | 2.375041804000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | 5.442999999989099e-09 | PASS |
| Stress (23) | -2.375041804000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | -5.442999999989099e-09 | PASS |
| Stress (32) | -2.375041804000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | -5.442999999989099e-09 | PASS |
| Stress (31) | -2.375041804000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | -5.442999999989099e-09 | PASS |
| Stress (13) | -2.375041804000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | -5.442999999989099e-09 | PASS |
| Pressure (H/b^3) | -7.074599940000000e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | 1.140000001342845e-08 | PASS |
| Pressure (GPa) | -2.081419921970000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | 3.347400001985079e-04 | PASS |
| Hubbard Stress (11) | -8.138789252000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | 2.470999999667350e-10 | PASS |
| Hubbard Stress (22) | -8.138789252000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | 2.470999999667350e-10 | PASS |
| Hubbard Stress (33) | -8.138789252000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | 2.470999999667350e-10 | PASS |