Input 02-ACBN0.01-nio.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_cmake: [foss2022a-mpi, foss-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 -2.870867437500000e+02 -2.870867560100000e+02 3.600000000000000e-05 1.226000000542626e-05 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725786768000000e+01 -3.725793438000000e+01 8.980000000000000e-05 6.670000000497112e-05 PASS
Hartree energy 8.788829257000000e+01 8.788829173000001e+01 1.410000000000000e-05 8.399999984476381e-07 PASS
Exchange energy -3.401705373000000e+01 -3.401705334000000e+01 2.400000000000000e-06 -3.900000038470353e-07 PASS
Correlation energy -2.008706060000000e+00 -2.008706005000000e+00 1.160000000000000e-07 -5.500000010982831e-08 PASS
Kinetic energy 1.886451564800000e+02 1.886451552400000e+02 1.500000000000000e-05 1.239999988911222e-06 PASS
External energy -3.507320601000000e+02 -3.507320582900000e+02 2.480000000000000e-05 -1.810000014756952e-06 PASS
Hubbard energy 1.475018900000000e-01 1.475011600000000e-01 9.850000000000001e-07 7.300000000043383e-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) 1.000000000000000e-06 1.000000000000000e-06 1.100000000000000e-06 -2.117582368135751e-22 PASS
Occupation Ni2 down 3d4 9.732669600000000e-01 9.732680000000000e-01 1.420000000000000e-06 -1.040000000007701e-06 PASS
Occupation Ni2 down 3d5 9.951782300000001e-01 9.951790500000000e-01 9.240000000000000e-07 -8.199999999014551e-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 8.556500000000000e-01 8.556510000000001e-01 4.280000000000000e-05 -1.000000000028756e-06 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 -2.049496000000000e+00 -2.049495000000000e+00 1.020000000000000e-05 -9.999999996956888e-07 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) 1.755684920000000e-04 -4.831706000000000e-05 4.320000000000000e-04 2.238855520000000e-04 PASS
Force 1 (y) -4.861444200000000e-05 -7.470000600000000e-05 2.530000000000000e-04 2.608556400000000e-05 PASS
Force 1 (z) -1.236893330000000e-04 1.652605520000000e-04 3.650000000000000e-04 -2.889498850000000e-04 PASS
Force 2 (x) -2.640475400000000e-04 -2.034642000000000e-04 1.350000000000000e-04 -6.058334000000001e-05 PASS
Force 2 (y) 1.156067590000000e-04 1.469100310000000e-04 1.080000000000000e-04 -3.130327200000001e-05 PASS
Force 2 (z) 1.450952690000000e-04 4.329373600000000e-05 1.170000000000000e-04 1.018015330000000e-04 PASS
Force 3 (x) 4.423691020000000e-05 1.275524240000000e-04 1.500000000000000e-04 -8.331551380000001e-05 PASS
Force 3 (y) -3.349905600000000e-05 -3.609578200000000e-05 8.650000000000000e-05 2.596726000000000e-06 PASS
Force 3 (z) -1.070301780000000e-05 -1.062742430000000e-04 1.260000000000000e-04 9.557122520000002e-05 PASS
Force 4 (x) 4.424213780000000e-05 1.274814710000000e-04 1.500000000000000e-04 -8.323933320000001e-05 PASS
Force 4 (y) -3.349326120000000e-05 -3.611424380000000e-05 8.650000000000000e-05 2.620982600000001e-06 PASS
Force 4 (z) -1.070291820000000e-05 -1.061781110000000e-04 1.260000000000000e-04 9.547519280000001e-05 PASS
Compare to other inputs