Input 02-ACBN0.01-nio.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2023a_mpi_min

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 -2.870867401800000e+02 -2.870867399400000e+02 4.710000000000000e-05 -2.399999630142702e-07 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725786208000000e+01 -3.725786551000000e+01 3.660000000000000e-05 3.429999999582378e-06 PASS
Hartree energy 8.788829179000000e+01 8.788829173000001e+01 1.410000000000000e-05 5.999999075356754e-08 PASS
Exchange energy -3.401705331000000e+01 -3.401705334000000e+01 2.400000000000000e-06 2.999999537678377e-08 PASS
Correlation energy -2.008706060000000e+00 -2.008706050000000e+00 1.000000000000000e-07 -9.999999939225290e-09 PASS
Kinetic energy 1.886451541100000e+02 1.886451552400000e+02 1.500000000000000e-05 -1.130000015336918e-06 PASS
External energy -3.507320574200000e+02 -3.507320582900000e+02 2.480000000000000e-05 8.700000080352766e-07 PASS
Hubbard energy 1.475019400000000e-01 1.475019500000000e-01 4.510000000000000e-07 -9.999999994736442e-09 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) 0.000000000000000e+00 0.000000000000000e+00 1.100000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 1.000000000000000e-06 0.000000000000000e+00 1.100000000000000e-06 1.000000000000000e-06 PASS
Occupation Ni2 down 3d4 9.732668700000000e-01 9.732669800000000e-01 4.870000000000000e-07 -1.099999999976120e-07 PASS
Occupation Ni2 down 3d5 9.951782200000000e-01 9.951783000000000e-01 4.980000000000000e-07 -7.999999995789153e-08 PASS
Ueff 3d Ni1 5.466710000000000e-01 5.466720000000000e-01 2.730000000000000e-05 -1.000000000028756e-06 PASS
Ueff 3d Ni2 5.466710000000000e-01 5.466720000000000e-01 2.730000000000000e-05 -1.000000000028756e-06 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 8.556500000000000e-01 8.556510000000001e-01 4.280000000000000e-05 -1.000000000028756e-06 PASS
Kanamori U Ni2 8.556500000000000e-01 8.556510000000001e-01 4.280000000000000e-05 -1.000000000028756e-06 PASS
Kanamori Up Ni1 6.817940000000000e-01 6.817950000000000e-01 3.410000000000000e-05 -1.000000000028756e-06 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) -8.633097470000000e-05 -4.831706000000000e-05 1.810000000000000e-04 -3.801391470000000e-05 PASS
Force 1 (y) -6.242185490000000e-05 -7.470000600000000e-05 2.530000000000000e-04 1.227815110000000e-05 PASS
Force 1 (z) 1.476426220000000e-04 1.652605520000000e-04 1.200000000000000e-04 -1.761793000000002e-05 PASS
Force 2 (x) -1.928516130000000e-04 -2.034641960000000e-04 5.760000000000000e-05 1.061258300000001e-05 PASS
Force 2 (y) 1.434150340000000e-04 1.469100310000000e-04 1.080000000000000e-04 -3.494996999999991e-06 PASS
Force 2 (z) 5.057055010000000e-05 4.329373600000000e-05 4.420000000000000e-05 7.276814100000001e-06 PASS
Force 3 (x) 1.395917750000000e-04 1.275524240000000e-04 6.370000000000000e-05 1.203935099999999e-05 PASS
Force 3 (y) -4.050111060000000e-05 -3.609578200000000e-05 8.650000000000000e-05 -4.405328600000003e-06 PASS
Force 3 (z) -9.908842259999999e-05 -1.062742430000000e-04 3.980000000000000e-05 7.185820400000016e-06 PASS
Force 4 (x) 1.395908130000000e-04 1.274814710000000e-04 6.360000000000000e-05 1.210934199999996e-05 PASS
Force 4 (y) -4.049206890000000e-05 -3.611424380000000e-05 8.650000000000000e-05 -4.377825099999997e-06 PASS
Force 4 (z) -9.912474940000000e-05 -1.061781110000000e-04 3.990000000000000e-05 7.053361599999999e-06 PASS
Compare to other inputs