Input 02-ACBN0.01-nio.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_intel-2023a_impi

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 -2.870867406600000e+02 -2.870867399400000e+02 4.710000000000000e-05 -7.199999458862294e-07 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725786315000000e+01 -3.725786551000000e+01 3.660000000000000e-05 2.360000003420737e-06 PASS
Hartree energy 8.788829165999999e+01 8.788829173000001e+01 1.410000000000000e-05 -7.000001289725333e-08 PASS
Exchange energy -3.401705329000000e+01 -3.401705334000000e+01 2.400000000000000e-06 4.999999703159119e-08 PASS
Correlation energy -2.008706060000000e+00 -2.008706050000000e+00 1.000000000000000e-07 -9.999999939225290e-09 PASS
Kinetic energy 1.886451537900000e+02 1.886451552400000e+02 1.500000000000000e-05 -1.450000013392128e-06 PASS
External energy -3.507320569800000e+02 -3.507320582900000e+02 2.480000000000000e-05 1.310000016019330e-06 PASS
Hubbard energy 1.475019500000000e-01 1.475019500000000e-01 4.510000000000000e-07 0.000000000000000e+00 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 0.000000000000000e+00 1.100000000000000e-06 1.000000000000000e-06 PASS
Occupation Ni2 down 3d4 9.732668900000000e-01 9.732669800000000e-01 4.870000000000000e-07 -9.000000000813912e-08 PASS
Occupation Ni2 down 3d5 9.951782300000001e-01 9.951783000000000e-01 4.980000000000000e-07 -6.999999990764394e-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 -2.049496000000000e+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) -1.440129750000000e-04 -1.164119300000000e-05 1.410000000000000e-04 -1.323717820000000e-04 PASS
Force 1 (y) -1.235371550000000e-04 -1.970539420000000e-04 1.180000000000000e-04 7.351678700000001e-05 PASS
Force 1 (z) 2.638463190000000e-04 1.882921100000000e-04 9.090000000000000e-05 7.555420899999998e-05 PASS
Force 2 (x) -1.510890580000000e-04 -2.130952300000000e-04 4.700000000000000e-05 6.200617200000002e-05 FAIL
Force 2 (y) 1.510763530000000e-04 1.831455910000000e-04 3.990000000000000e-05 -3.206923800000002e-05 PASS
Force 2 (z) 3.143905050000000e-06 3.380016920000000e-05 3.300000000000000e-05 -3.065626415000000e-05 PASS
Force 3 (x) 1.475493630000000e-04 1.124103930000000e-04 4.700000000000000e-05 3.513897000000000e-05 PASS
Force 3 (y) -1.377344970000000e-05 6.946981050000000e-06 3.920000000000000e-05 -2.072043075000000e-05 PASS
Force 3 (z) -1.334955470000000e-04 -1.120500460000000e-04 3.330000000000000e-05 -2.144550100000000e-05 PASS
Force 4 (x) 1.475526700000000e-04 1.123260290000000e-04 4.690000000000000e-05 3.522664099999999e-05 PASS
Force 4 (y) -1.376574800000000e-05 6.961369200000001e-06 3.920000000000000e-05 -2.072711720000000e-05 PASS
Force 4 (z) -1.334946770000000e-04 -1.120504020000000e-04 3.500000000000000e-05 -2.144427500000002e-05 PASS
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