Input 02-ACBN0.01-nio.inp

Commits > Commit fa579c158b779976d5f0fa5d04f6d011c21f022f > Run cmake_foss_2022a_full_mpi

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 -2.870867376400000e+02 -2.870867399400000e+02 4.710000000000000e-05 2.300000005561742e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725786412000000e+01 -3.725786551000000e+01 3.660000000000000e-05 1.390000001322278e-06 PASS
Hartree energy 8.788829059000000e+01 8.788829173000001e+01 1.410000000000000e-05 -1.140000009058895e-06 PASS
Exchange energy -3.401705305000000e+01 -3.401705334000000e+01 2.400000000000000e-06 2.899999955729982e-07 PASS
Correlation energy -2.008706060000000e+00 -2.008706050000000e+00 1.000000000000000e-07 -9.999999939225290e-09 PASS
Kinetic energy 1.886451518400000e+02 1.886451552400000e+02 1.500000000000000e-05 -3.399999997100167e-06 PASS
External energy -3.507320540900000e+02 -3.507320582900000e+02 2.480000000000000e-05 4.199999978027336e-06 PASS
Hubbard energy 1.475018400000000e-01 1.475019500000000e-01 4.510000000000000e-07 -1.099999999976120e-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 0.000000000000000e+00 1.100000000000000e-06 0.000000000000000e+00 PASS
Occupation Ni2 down 3d4 9.732668900000000e-01 9.732669800000000e-01 7.500000000000000e-07 -9.000000000813912e-08 PASS
Occupation Ni2 down 3d5 9.951782600000000e-01 9.951783000000000e-01 4.980000000000000e-07 -3.999999997894577e-08 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
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