Input 01-nio.01-U5-gs.inp
Commits >
Commit 91746b7e50d5ea0025b393f8233f16beebc5d069 >
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 | -2.657328987200000e+02 | 1.330000000000000e-07 | -9.000001455206075e-08 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.828467830000000e+01 | 6.828467787000000e+01 | 4.730000000000000e-07 | 4.300000000512227e-07 | PASS |
| Exchange energy | -3.092393252000000e+01 | -3.092393220000000e+01 | 1.550000000000000e-06 | -3.200000016079230e-07 | PASS |
| Correlation energy | -2.028813870000000e+00 | -2.028813910000000e+00 | 4.400000000000000e-08 | 3.999999975690116e-08 | PASS |
| External energy | -2.832310709900000e+02 | -2.832310696200000e+02 | 1.510000000000000e-06 | -1.370000006772898e-06 | PASS |
| Eigenvalues sum | -3.164110521000000e+01 | -3.164110556000000e+01 | 3.910000000000000e-07 | 3.500000005374204e-07 | PASS |
| Kinetic energy | 1.590474869000000e+02 | 1.590474856000000e+02 | 1.430000000000000e-06 | 1.299999979664790e-06 | PASS |
| Hubbard energy | 1.301135100000000e-01 | 1.301135900000000e-01 | 8.799999999999999e-08 | -8.000000001340268e-08 | PASS |
| Total Magnetic Moment | -1.000000000000000e-06 | 0.000000000000000e+00 | 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) | -1.810933000000000e+00 | -1.810932000000000e+00 | 9.050000000000000e-06 | -9.999999996956888e-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 | -2.586807000000000e+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 | 9.308779700000001e-01 | 9.308780200000000e-01 | 4.650000000000000e-07 | -4.999999991817106e-08 | PASS |
| Occupation Ni2 down 3d5 | 9.511095400000000e-01 | 9.511096800000000e-01 | 4.760000000000000e-07 | -1.399999999263102e-07 | PASS |
| Stress (11) | 7.074605677000000e-02 | 7.074603787000000e-02 | 2.080000000000000e-08 | 1.889999999560299e-08 | PASS |
| Stress (22) | 7.074605677000000e-02 | 7.074603787000000e-02 | 2.080000000000000e-08 | 1.889999999560299e-08 | PASS |
| Stress (33) | 7.074605677000000e-02 | 7.074603787000000e-02 | 2.080000000000000e-08 | 1.889999999560299e-08 | PASS |
| Stress (12) | 2.374506508000000e-04 | 2.374627141000000e-04 | 1.330000000000000e-08 | -1.206330000000648e-08 | PASS |
| Stress (21) | 2.374506508000000e-04 | 2.374627141000000e-04 | 1.330000000000000e-08 | -1.206330000000648e-08 | PASS |
| Stress (23) | -2.374506508000000e-04 | -2.374627141000000e-04 | 1.330000000000000e-08 | 1.206330000000648e-08 | PASS |
| Stress (32) | -2.374506508000000e-04 | -2.374627141000000e-04 | 1.330000000000000e-08 | 1.206330000000648e-08 | PASS |
| Stress (31) | -2.374506508000000e-04 | -2.374627141000000e-04 | 1.330000000000000e-08 | 1.206330000000648e-08 | PASS |
| Stress (13) | -2.374506508000000e-04 | -2.374627141000000e-04 | 1.330000000000000e-08 | 1.206330000000648e-08 | PASS |
| Pressure (H/b^3) | -7.074605680000000e-02 | -7.074603790000000e-02 | 2.080000000000000e-08 | -1.889999999560299e-08 | PASS |
| Pressure (GPa) | -2.081421609800000e+03 | -2.081421053755000e+03 | 6.120000000000000e-04 | -5.560450003940787e-04 | PASS |
| Hubbard Stress (11) | -8.138790784000000e-04 | -8.138791126000001e-04 | 3.770000000000000e-11 | 3.420000003681589e-11 | PASS |
| Hubbard Stress (22) | -8.138790784000000e-04 | -8.138791126000001e-04 | 3.770000000000000e-11 | 3.420000003681589e-11 | PASS |
| Hubbard Stress (33) | -8.138790784000000e-04 | -8.138791126000001e-04 | 3.770000000000000e-11 | 3.420000003681589e-11 | PASS |
| Force 1 (x) | 8.345811049999999e-12 | 4.435340897500000e-12 | 4.320000000000000e-12 | 3.910470152499999e-12 | PASS |
| Force 1 (y) | 8.355419700000000e-12 | 4.431355508500000e-12 | 4.320000000000000e-12 | 3.924064191500000e-12 | PASS |
| Force 1 (z) | -8.351903210000000e-12 | -5.577901800000000e-12 | 4.320000000000000e-12 | -2.774001410000001e-12 | PASS |
| Force 2 (x) | 8.333079799999999e-12 | 4.417445579000000e-12 | 4.320000000000000e-12 | 3.915634221000000e-12 | PASS |
| Force 2 (y) | 8.345903100000001e-12 | 4.421865360000000e-12 | 4.320000000000000e-12 | 3.924037740000001e-12 | PASS |
| Force 2 (z) | -8.430679560000000e-12 | -5.601915779999999e-12 | 4.320000000000000e-12 | -2.828763780000000e-12 | PASS |
| Force 3 (x) | -4.731004250000000e-08 | -5.598745555000001e-08 | 9.549999999999999e-09 | 8.677413050000006e-09 | PASS |
| Force 3 (y) | -4.731005330000000e-08 | -5.598746120000000e-08 | 9.549999999999999e-09 | 8.677407900000002e-09 | PASS |
| Force 3 (z) | 4.859374040000000e-08 | 5.652407419999999e-08 | 9.549999999999999e-09 | -7.930333799999989e-09 | PASS |
| Force 4 (x) | 4.729336360000000e-08 | 5.597858709999999e-08 | 9.549999999999999e-09 | -8.685223499999992e-09 | PASS |
| Force 4 (y) | 4.729335200000000e-08 | 5.597857880000000e-08 | 9.549999999999999e-09 | -8.685226800000001e-09 | PASS |
| Force 4 (z) | -4.857695780000000e-08 | -5.651282300000000e-08 | 9.549999999999999e-09 | 7.935865199999996e-09 | PASS |