Input 01-nio.01-U5-gs.inp
Commits >
Commit c2137da3c7eed40c7b1d2dc83d2ec8c4c87fbf0f >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 | -2.657328988100000e+02 | -2.657328955200000e+02 | 4.340000000000000e-06 | -3.289999995104154e-06 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467830000000e+01 | 6.828467759000000e+01 | 1.900000000000000e-06 | 7.099999947968172e-07 | PASS |
| Exchange energy | -3.092393252000000e+01 | -3.092393200000000e+01 | 1.550000000000000e-06 | -5.200000039451425e-07 | PASS |
| Correlation energy | -2.028813870000000e+00 | -2.028813970000000e+00 | 1.010000000000000e-07 | 9.999999983634211e-08 | PASS |
| External energy | -2.832310709900000e+02 | -2.832310665200000e+02 | 5.000000000000000e-06 | -4.469999964840099e-06 | PASS |
| Eigenvalues sum | -3.164110521000000e+01 | -3.164110234000000e+01 | 3.300000000000000e-06 | -2.869999999433048e-06 | PASS |
| Kinetic energy | 1.590474869000000e+02 | 1.590474825450000e+02 | 3.570000000000000e-06 | 4.354999987299379e-06 | FAIL |
| Hubbard energy | 1.301135100000000e-01 | 1.301135500000000e-01 | 5.000000000000000e-08 | -4.000000000670134e-08 | PASS |
| Total Magnetic Moment | -1.000000000000000e-06 | -1.000000000000000e-06 | 1.100000000000000e-06 | 2.117582368135751e-22 | PASS |
| Local Magnetic Moment (Ni1) | 1.810932000000000e+00 | 1.810932000000000e+00 | 9.050000000000000e-06 | -2.220446049250313e-16 | PASS |
| Local Magnetic Moment (Ni2) | -1.810933000000000e+00 | -1.810930000000000e+00 | 9.050000000000000e-05 | -2.999999999975245e-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 | 9.308779700000001e-01 | 9.308777000000000e-01 | 4.650000000000000e-06 | 2.700000000244174e-07 | PASS |
| Occupation Ni2 down 3d5 | 9.511095400000000e-01 | 9.511090600000000e-01 | 8.470000000000000e-07 | 4.800000000804161e-07 | PASS |
| Force 1 (x) | 8.345811049999999e-12 | -1.799214150000000e-12 | 1.550000000000000e-12 | 1.014502520000000e-11 | FAIL |
| Force 1 (y) | 8.355419700000000e-12 | -1.807591299500000e-12 | 1.540000000000000e-12 | 1.016301099950000e-11 | FAIL |
| Force 1 (z) | -8.351903210000000e-12 | 6.679002310000000e-12 | 6.260000000000000e-12 | -1.503090552000000e-11 | FAIL |
| Force 2 (x) | 8.333079799999999e-12 | -1.801781010000000e-12 | 1.590000000000000e-12 | 1.013486081000000e-11 | FAIL |
| Force 2 (y) | 8.345903100000001e-12 | -1.786749201000000e-12 | 1.570000000000000e-12 | 1.013265230100000e-11 | FAIL |
| Force 2 (z) | -8.430679560000000e-12 | 6.645382370000000e-12 | 6.330000000000000e-12 | -1.507606193000000e-11 | FAIL |
| Force 3 (x) | -4.731004250000000e-08 | -5.045465870000000e-08 | 8.340000000000001e-08 | 3.144616199999999e-09 | PASS |
| Force 3 (y) | -4.731005330000000e-08 | -5.045467175000000e-08 | 8.340000000000001e-08 | 3.144618450000001e-09 | PASS |
| Force 3 (z) | 4.859374040000000e-08 | 4.951968255000000e-08 | 8.340000000000001e-08 | -9.259421499999984e-10 | PASS |
| Force 4 (x) | 4.729336360000000e-08 | 5.041273080000000e-08 | 8.340000000000001e-08 | -3.119367200000001e-09 | PASS |
| Force 4 (y) | 4.729335200000000e-08 | 5.041271820000000e-08 | 8.340000000000001e-08 | -3.119366199999997e-09 | PASS |
| Force 4 (z) | -4.857695780000000e-08 | -4.948133430000000e-08 | 8.340000000000001e-08 | 9.043764999999953e-10 | PASS |
| Stress (11) | 7.074605677000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 4.599499998925172e-08 | FAIL |
| Stress (22) | 7.074605677000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 4.599499998925172e-08 | FAIL |
| Stress (33) | 7.074605677000000e-02 | 7.074601077500001e-02 | 1.330000000000000e-08 | 4.599499998925172e-08 | FAIL |
| Stress (12) | 2.374506508000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -4.808660000000858e-08 | FAIL |
| Stress (21) | 2.374506508000000e-04 | 2.374987374000000e-04 | 5.990000000000000e-09 | -4.808660000000858e-08 | FAIL |
| Stress (23) | -2.374506508000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.808660000000858e-08 | FAIL |
| Stress (32) | -2.374506508000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.808660000000858e-08 | FAIL |
| Stress (31) | -2.374506508000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.808660000000858e-08 | FAIL |
| Stress (13) | -2.374506508000000e-04 | -2.374987374000000e-04 | 5.990000000000000e-09 | 4.808660000000858e-08 | FAIL |
| Pressure (H/b^3) | -7.074605680000000e-02 | -7.074601080000001e-02 | 1.330000000000000e-08 | -4.599999998966542e-08 | FAIL |
| Pressure (GPa) | -2.081421609800000e+03 | -2.081420256710000e+03 | 3.910000000000000e-04 | -1.353090000066004e-03 | FAIL |
| Hubbard Stress (11) | -8.138790784000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | 9.389999997173881e-11 | PASS |
| Hubbard Stress (22) | -8.138790784000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | 9.389999997173881e-11 | PASS |
| Hubbard Stress (33) | -8.138790784000000e-04 | -8.138791723000000e-04 | 2.720000000000000e-10 | 9.389999997173881e-11 | PASS |