Input 01-nio.01-U5-gs.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
Run foss_debug_autotools: [foss2023a-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 | -2.657328938500000e+02 | -2.657328955200000e+02 | 4.340000000000000e-06 | 1.670000017384154e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467793999999e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | 3.499999934319931e-07 | PASS |
| Exchange energy | -3.092393181000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | 1.899999979571021e-07 | PASS |
| Correlation energy | -2.028813960000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -2.832310665300000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | -1.000000793283107e-08 | PASS |
| Eigenvalues sum | -3.164110035000000e+01 | -3.164110234000000e+01 | 3.300000000000000e-06 | 1.990000001228509e-06 | PASS |
| Kinetic energy | 1.590474820800000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | -4.649999993944220e-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 | 9.308776300000000e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | -7.000000001866624e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.511086600000001e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | -3.999999999004800e-07 | PASS |
| Force 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 9.999999999999999e-21 | 0.000000000000000e+00 | PASS |
| Force 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 9.999999999999999e-21 | 0.000000000000000e+00 | PASS |
| Force 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 9.999999999999999e-21 | 0.000000000000000e+00 | PASS |
| Force 2 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 9.999999999999999e-21 | 0.000000000000000e+00 | PASS |
| Force 2 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 9.999999999999999e-21 | 0.000000000000000e+00 | PASS |
| Force 2 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 9.999999999999999e-21 | 0.000000000000000e+00 | PASS |
| Force 3 (x) | 0.000000000000000e+00 | -5.045465870000000e-08 | 8.340000000000001e-08 | 5.045465870000000e-08 | PASS |
| Force 3 (y) | 0.000000000000000e+00 | -5.045467175000000e-08 | 8.340000000000001e-08 | 5.045467175000000e-08 | PASS |
| Force 3 (z) | 0.000000000000000e+00 | 4.951968255000000e-08 | 8.340000000000001e-08 | -4.951968255000000e-08 | PASS |
| Force 4 (x) | 0.000000000000000e+00 | 5.041273080000000e-08 | 8.340000000000001e-08 | -5.041273080000000e-08 | PASS |
| Force 4 (y) | 0.000000000000000e+00 | 5.041271820000000e-08 | 8.340000000000001e-08 | -5.041271820000000e-08 | PASS |
| Force 4 (z) | 0.000000000000000e+00 | -4.948133430000000e-08 | 8.340000000000001e-08 | 4.948133430000000e-08 | PASS |
| Stress (11) | 7.074601431999999e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 3.544999988003283e-09 | PASS |
| Stress (22) | 7.074601431999999e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 3.544999988003283e-09 | PASS |
| Stress (33) | 7.074601431999999e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 3.544999988003283e-09 | PASS |
| Stress (12) | 2.374962523000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -2.485099999995901e-09 | PASS |
| Stress (21) | 2.374962523000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -2.485099999995901e-09 | PASS |
| Stress (23) | -2.374962523000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 2.485099999995901e-09 | PASS |
| Stress (32) | -2.374962523000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 2.485099999995901e-09 | PASS |
| Stress (31) | -2.374962523000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 2.485099999995901e-09 | PASS |
| Stress (13) | -2.374962523000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 2.485099999995901e-09 | PASS |
| Pressure (H/b^3) | -7.074601430000001e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | -3.499999998157755e-09 | PASS |
| Pressure (GPa) | -2.081420361030000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | -1.043199999912758e-04 | PASS |
| Hubbard Stress (11) | -8.138792131000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -4.079999998875955e-11 | PASS |
| Hubbard Stress (22) | -8.138792131000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -4.079999998875955e-11 | PASS |
| Hubbard Stress (33) | -8.138792131000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -4.079999998875955e-11 | PASS |