Input 01-nio.01-U5-gs.inp
Commits >
Commit 18848dd43b1805cec78813204483223eec09e06c >
Run foss_mpi_opt_autotools: [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 | -2.657328928100000e+02 | -2.657328944050000e+02 | 3.980000000000000e-06 | 1.594999957887921e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467759000000e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -3.092393173000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | 2.699999974709044e-07 | PASS |
| Correlation energy | -2.028813960000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 9.999999939225290e-09 | PASS |
| External energy | -2.832310652400000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | 1.279999992220837e-06 | PASS |
| Eigenvalues sum | -3.164109986000000e+01 | -3.164110138000000e+01 | 2.830000000000000e-06 | 1.519999997867671e-06 | PASS |
| Kinetic energy | 1.590474810700000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | -1.475000004802496e-06 | PASS |
| Hubbard energy | 1.301135300000000e-01 | 1.301135500000000e-01 | 5.000000000000000e-08 | -1.999999998947288e-08 | PASS |
| Total Magnetic Moment | 0.000000000000000e+00 | 0.000000000000000e+00 | 5.500000000000000e-07 | 0.000000000000000e+00 | 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 | 9.308777200000000e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | 1.999999998947288e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.511088300000000e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | -2.299999999344493e-07 | PASS |
| Force 1 (x) | -2.791642160000000e-12 | -1.899806360000000e-12 | 1.760000000000000e-12 | -8.918358000000000e-13 | PASS |
| Force 1 (y) | -2.804247750000000e-12 | -1.896745379500000e-12 | 1.770000000000000e-12 | -9.075023704999998e-13 | PASS |
| Force 1 (z) | 6.806692680000000e-12 | 1.074745040000000e-11 | 1.110000000000000e-11 | -3.940757720000000e-12 | PASS |
| Force 2 (x) | -2.781757250000000e-12 | -1.862937180000000e-12 | 1.830000000000000e-12 | -9.188200700000001e-13 | PASS |
| Force 2 (y) | -2.752619270000000e-12 | -1.891697960000000e-12 | 1.780000000000000e-12 | -8.609213100000004e-13 | PASS |
| Force 2 (z) | 6.701408380000000e-12 | 1.077108340000000e-11 | 1.110000000000000e-11 | -4.069675020000000e-12 | PASS |
| Force 3 (x) | -6.779331490000000e-08 | -5.045465870000000e-08 | 8.340000000000001e-08 | -1.733865620000000e-08 | PASS |
| Force 3 (y) | -6.779332210000000e-08 | -5.045467175000000e-08 | 8.340000000000001e-08 | -1.733865035000000e-08 | PASS |
| Force 3 (z) | 6.619290600000001e-08 | 4.951968255000000e-08 | 8.340000000000001e-08 | 1.667322345000001e-08 | PASS |
| Force 4 (x) | 6.779888830000000e-08 | 5.041273080000000e-08 | 8.340000000000001e-08 | 1.738615750000000e-08 | PASS |
| Force 4 (y) | 6.779887899999999e-08 | 5.041271820000000e-08 | 8.340000000000001e-08 | 1.738616080000000e-08 | PASS |
| Force 4 (z) | -6.620641410000001e-08 | -4.948133430000000e-08 | 8.340000000000001e-08 | -1.672507980000001e-08 | PASS |
| Stress (11) | 7.074601988000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 9.104999990072749e-09 | PASS |
| Stress (22) | 7.074601988000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 9.104999990072749e-09 | PASS |
| Stress (33) | 7.074601988000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 9.104999990072749e-09 | PASS |
| Stress (12) | 2.374942282000000e-04 | 2.374969129000000e-04 | 4.730000000000000e-09 | -2.684699999989807e-09 | PASS |
| Stress (21) | 2.374942282000000e-04 | 2.374969129000000e-04 | 4.730000000000000e-09 | -2.684699999989807e-09 | PASS |
| Stress (23) | -2.374942282000000e-04 | -2.374969129000000e-04 | 4.730000000000000e-09 | 2.684699999989807e-09 | PASS |
| Stress (32) | -2.374942282000000e-04 | -2.374969129000000e-04 | 4.730000000000000e-09 | 2.684699999989807e-09 | PASS |
| Stress (31) | -2.374942282000000e-04 | -2.374969129000000e-04 | 4.730000000000000e-09 | 2.684699999989807e-09 | PASS |
| Stress (13) | -2.374942282000000e-04 | -2.374969129000000e-04 | 4.730000000000000e-09 | 2.684699999989807e-09 | PASS |
| Pressure (H/b^3) | -7.074601990000000e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | -9.099999989659047e-09 | PASS |
| Pressure (GPa) | -2.081420524680000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | -2.679700000953744e-04 | PASS |
| Hubbard Stress (11) | -8.138794165000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -2.441999999566388e-10 | PASS |
| Hubbard Stress (22) | -8.138794165000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -2.441999999566388e-10 | PASS |
| Hubbard Stress (33) | -8.138794165000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | -2.441999999566388e-10 | PASS |