Input 02-ACBN0.01-nio.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.870867415800000e+02 | -2.870867560100000e+02 | 3.600000000000000e-05 | 1.442999996470462e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725786582000000e+01 | -3.725793438000000e+01 | 8.980000000000000e-05 | 6.856000000254880e-05 | PASS |
| Hartree energy | 8.788829177000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | 3.999998909876012e-08 | PASS |
| Exchange energy | -3.401705333000000e+01 | -3.401705334000000e+01 | 2.400000000000000e-06 | 9.999993721976352e-09 | PASS |
| Correlation energy | -2.008706060000000e+00 | -2.008706005000000e+00 | 1.160000000000000e-07 | -5.500000010982831e-08 | PASS |
| Kinetic energy | 1.886451541300000e+02 | 1.886451552400000e+02 | 1.500000000000000e-05 | -1.109999999471256e-06 | PASS |
| External energy | -3.507320573700000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | 9.199999908560130e-07 | PASS |
| Hubbard energy | 1.475019200000000e-01 | 1.475011600000000e-01 | 9.850000000000001e-07 | 7.600000000163032e-07 | PASS |
| Total Magnetic Moment | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni1) | 1.875656000000000e+00 | 1.875656000000000e+00 | 9.380000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni2) | -1.875656000000000e+00 | -1.875656000000000e+00 | 9.380000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O1) | -1.000000000000000e-06 | 0.000000000000000e+00 | 1.100000000000000e-06 | -1.000000000000000e-06 | PASS |
| Local Magnetic Moment (O2) | 0.000000000000000e+00 | 1.000000000000000e-06 | 1.100000000000000e-06 | -1.000000000000000e-06 | PASS |
| Occupation Ni2 down 3d4 | 9.732669100000000e-01 | 9.732680000000000e-01 | 1.240000000000000e-06 | -1.090000000036895e-06 | PASS |
| Occupation Ni2 down 3d5 | 9.951782500000000e-01 | 9.951790500000000e-01 | 9.240000000000000e-07 | -7.999999999119822e-07 | PASS |
| Ueff 3d Ni1 | 5.466720000000000e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | 0.000000000000000e+00 | PASS |
| Ueff 3d Ni2 | 5.466720000000000e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | 0.000000000000000e+00 | PASS |
| U 3d Ni1 | 8.097620000000000e-01 | 8.097620000000000e-01 | 4.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| U 3d Ni2 | 8.097620000000000e-01 | 8.097620000000000e-01 | 4.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| J 3d Ni1 | 2.630900000000000e-01 | 2.630900000000000e-01 | 1.320000000000000e-04 | 0.000000000000000e+00 | PASS |
| J 3d Ni2 | 2.630900000000000e-01 | 2.630900000000000e-01 | 1.320000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kanamori U Ni1 | 8.556510000000001e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | 0.000000000000000e+00 | PASS |
| Kanamori U Ni2 | 8.556510000000001e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | 0.000000000000000e+00 | PASS |
| Kanamori Up Ni1 | 6.817950000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | 0.000000000000000e+00 | PASS |
| Kanamori Up Ni2 | 6.817950000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | 0.000000000000000e+00 | PASS |
| Kanamori J Ni1 | 2.655100000000000e-02 | 2.655100000000001e-02 | 1.330000000000000e-05 | -3.469446951953614e-18 | PASS |
| Kanamori J Ni2 | 2.655100000000000e-02 | 2.655100000000001e-02 | 1.330000000000000e-05 | -3.469446951953614e-18 | 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 | -2.049495000000000e+00 | -2.049495000000000e+00 | 1.020000000000000e-05 | 4.440892098500626e-16 | PASS |
| Eigenvalue 8 | -1.943326000000000e+00 | -1.943326000000000e+00 | 9.720000000000000e-06 | -2.220446049250313e-16 | PASS |
| Eigenvalue 16 | -8.479060000000000e-01 | -8.479060000000000e-01 | 4.240000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | -8.455380000000000e-01 | -8.455380000000000e-01 | 4.230000000000000e-05 | 0.000000000000000e+00 | PASS |
| Force 1 (x) | 5.731837520000000e-06 | -4.831706000000000e-05 | 4.320000000000000e-04 | 5.404889752000000e-05 | PASS |
| Force 1 (y) | -1.832612730000000e-04 | -7.470000600000000e-05 | 2.530000000000000e-04 | -1.085612670000000e-04 | PASS |
| Force 1 (z) | 1.756766190000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | 1.041606699999999e-05 | PASS |
| Force 2 (x) | -2.158994670000000e-04 | -2.034642000000000e-04 | 1.350000000000000e-04 | -1.243526700000000e-05 | PASS |
| Force 2 (y) | 1.759379510000000e-04 | 1.469100310000000e-04 | 1.080000000000000e-04 | 2.902792000000000e-05 | PASS |
| Force 2 (z) | 4.124975440000000e-05 | 4.329373600000000e-05 | 1.170000000000000e-04 | -2.043981600000000e-06 | PASS |
| Force 3 (x) | 1.050699730000000e-04 | 1.275524240000000e-04 | 1.500000000000000e-04 | -2.248245100000001e-05 | PASS |
| Force 3 (y) | 3.659547510000000e-06 | -3.609578200000000e-05 | 8.650000000000000e-05 | 3.975532951000000e-05 | PASS |
| Force 3 (z) | -1.084694910000000e-04 | -1.062742430000000e-04 | 1.260000000000000e-04 | -2.195247999999987e-06 | PASS |
| Force 4 (x) | 1.050976570000000e-04 | 1.274814710000000e-04 | 1.500000000000000e-04 | -2.238381400000002e-05 | PASS |
| Force 4 (y) | 3.663773990000000e-06 | -3.611424380000000e-05 | 8.650000000000000e-05 | 3.977801779000001e-05 | PASS |
| Force 4 (z) | -1.084568820000000e-04 | -1.061781110000000e-04 | 1.260000000000000e-04 | -2.278771000000003e-06 | PASS |