Input 02-ACBN0.01-nio.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_debug_autotools: [foss2023a-serial]
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 | -2.870867887000000e+02 | -2.870867560100000e+02 | 3.600000000000000e-05 | -3.269000001182576e-05 | PASS |
| Ion-ion energy | -1.770098719300000e+02 | -1.770098719300000e+02 | 8.850000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.725801600000000e+01 | -3.725793438000000e+01 | 8.980000000000000e-05 | -8.161999999600766e-05 | PASS |
| Hartree energy | 8.788828060000000e+01 | 8.788829173000001e+01 | 1.410000000000000e-05 | -1.113000000430020e-05 | PASS |
| Exchange energy | -3.401705362000000e+01 | -3.401705334000000e+01 | 2.400000000000000e-06 | -2.800000018510218e-07 | PASS |
| Correlation energy | -2.008705900000000e+00 | -2.008706005000000e+00 | 1.160000000000000e-07 | 1.050000002500440e-07 | PASS |
| Kinetic energy | 1.886451576700000e+02 | 1.886451552400000e+02 | 1.500000000000000e-05 | 2.429999995001708e-06 | PASS |
| External energy | -3.507320475600000e+02 | -3.507320582900000e+02 | 2.480000000000000e-05 | 1.072999998541491e-05 | PASS |
| Hubbard energy | 1.475002600000000e-01 | 1.475011600000000e-01 | 9.850000000000001e-07 | -8.999999999981245e-07 | PASS |
| Total Magnetic Moment | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (Ni1) | 1.875659000000000e+00 | 1.875656000000000e+00 | 9.380000000000000e-06 | 2.999999999975245e-06 | PASS |
| Local Magnetic Moment (Ni2) | -1.875659000000000e+00 | -1.875656000000000e+00 | 9.380000000000000e-06 | -2.999999999975245e-06 | PASS |
| Local Magnetic Moment (O1) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.100000000000000e-06 | 0.000000000000000e+00 | PASS |
| Local Magnetic Moment (O2) | 2.000000000000000e-06 | 1.000000000000000e-06 | 1.100000000000000e-06 | 9.999999999999997e-07 | PASS |
| Occupation Ni2 down 3d4 | 9.732691200000000e-01 | 9.732680000000000e-01 | 1.420000000000000e-06 | 1.119999999965593e-06 | PASS |
| Occupation Ni2 down 3d5 | 9.951798900000000e-01 | 9.951790500000000e-01 | 9.240000000000000e-07 | 8.400000000019503e-07 | PASS |
| Ueff 3d Ni1 | 5.466820000000000e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | 9.999999999954490e-06 | PASS |
| Ueff 3d Ni2 | 5.466800000000001e-01 | 5.466720000000000e-01 | 2.730000000000000e-05 | 8.000000000008001e-06 | PASS |
| U 3d Ni1 | 8.097640000000000e-01 | 8.097620000000000e-01 | 4.050000000000000e-05 | 2.000000000057511e-06 | PASS |
| U 3d Ni2 | 8.097640000000000e-01 | 8.097620000000000e-01 | 4.050000000000000e-05 | 2.000000000057511e-06 | PASS |
| J 3d Ni1 | 2.630910000000000e-01 | 2.630900000000000e-01 | 1.320000000000000e-04 | 1.000000000028756e-06 | PASS |
| J 3d Ni2 | 2.630910000000000e-01 | 2.630900000000000e-01 | 1.320000000000000e-04 | 1.000000000028756e-06 | PASS |
| Kanamori U Ni1 | 8.556600000000000e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | 8.999999999925734e-06 | PASS |
| Kanamori U Ni2 | 8.556610000000000e-01 | 8.556510000000001e-01 | 4.280000000000000e-05 | 9.999999999954490e-06 | PASS |
| Kanamori Up Ni1 | 6.818080000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | 1.299999999992973e-05 | PASS |
| Kanamori Up Ni2 | 6.818050000000000e-01 | 6.817950000000000e-01 | 3.410000000000000e-05 | 9.999999999954490e-06 | 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 | -2.049487000000000e+00 | -2.049495000000000e+00 | 1.020000000000000e-05 | 8.000000000230045e-06 | PASS |
| Eigenvalue 8 | -1.943330000000000e+00 | -1.943326000000000e+00 | 9.720000000000000e-06 | -4.000000000115023e-06 | PASS |
| Eigenvalue 16 | -8.479110000000000e-01 | -8.479060000000000e-01 | 4.240000000000000e-05 | -4.999999999921734e-06 | PASS |
| Eigenvalue 17 | -8.455470000000000e-01 | -8.455380000000000e-01 | 4.230000000000000e-05 | -9.000000000036756e-06 | PASS |
| Force 1 (x) | -4.735517510000000e-05 | -4.831706000000000e-05 | 4.320000000000000e-04 | 9.618849000000025e-07 | PASS |
| Force 1 (y) | -1.682479300000000e-04 | -7.470000600000000e-05 | 2.530000000000000e-04 | -9.354792400000000e-05 | PASS |
| Force 1 (z) | 1.824385680000000e-04 | 1.652605520000000e-04 | 3.650000000000000e-04 | 1.717801599999998e-05 | PASS |
| Force 2 (x) | -2.216580930000000e-04 | -2.034642000000000e-04 | 1.350000000000000e-04 | -1.819389299999999e-05 | PASS |
| Force 2 (y) | 1.884910240000000e-04 | 1.469100310000000e-04 | 1.080000000000000e-04 | 4.158099300000001e-05 | PASS |
| Force 2 (z) | 4.513766070000000e-05 | 4.329373600000000e-05 | 1.170000000000000e-04 | 1.843924699999998e-06 | PASS |
| Force 3 (x) | 1.345028650000000e-04 | 1.275524240000000e-04 | 1.500000000000000e-04 | 6.950441000000006e-06 | PASS |
| Force 3 (y) | -1.009220130000000e-05 | -3.609578200000000e-05 | 8.650000000000000e-05 | 2.600358070000000e-05 | PASS |
| Force 3 (z) | -1.138864860000000e-04 | -1.062742430000000e-04 | 1.260000000000000e-04 | -7.612242999999985e-06 | PASS |
| Force 4 (x) | 1.345104030000000e-04 | 1.274814710000000e-04 | 1.500000000000000e-04 | 7.028931999999977e-06 | PASS |
| Force 4 (y) | -1.015089210000000e-05 | -3.611424380000000e-05 | 8.650000000000000e-05 | 2.596335170000000e-05 | PASS |
| Force 4 (z) | -1.136897430000000e-04 | -1.061781110000000e-04 | 1.260000000000000e-04 | -7.511631999999999e-06 | PASS |