Input 02-ACBN0.01-nio.inp

Commits > Commit f72050fe95608e153e1887ef05d1ad42dc082fde > 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 -2.870867426600000e+02 -2.870867560100000e+02 3.970000000000000e-05 1.334999996061015e-05 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725786863000000e+01 -3.725793438000000e+01 1.060000000000000e-04 6.575000000452746e-05 PASS
Hartree energy 8.788829081000000e+01 8.788829173000001e+01 1.410000000000000e-05 -9.200000050668677e-07 PASS
Exchange energy -3.401705325000000e+01 -3.401705334000000e+01 5.260000000000000e-06 9.000000034120603e-08 PASS
Correlation energy -2.008706060000000e+00 -2.008706005000000e+00 2.580000000000000e-07 -5.500000010982831e-08 PASS
Kinetic energy 1.886451533700000e+02 1.886451552400000e+02 2.850000000000000e-05 -1.870000005510519e-06 PASS
External energy -3.507320556600000e+02 -3.507320582900000e+02 2.480000000000000e-05 2.629999983128073e-06 PASS
Hubbard energy 1.475018600000000e-01 1.475011600000000e-01 1.410000000000000e-06 7.000000000201290e-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 9.732669300000000e-01 9.732680000000000e-01 1.420000000000000e-06 -1.070000000047422e-06 PASS
Occupation Ni2 down 3d5 9.951782700000000e-01 9.951790500000000e-01 1.080000000000000e-06 -7.799999999225093e-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 8.556510000000001e-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
Force 1 (x) -1.365797060000000e-04 -4.831706000000000e-05 4.320000000000000e-04 -8.826264600000000e-05 PASS
Force 1 (y) -8.283871260000000e-05 -7.470000600000000e-05 2.530000000000000e-04 -8.138706599999997e-06 PASS
Force 1 (z) 2.181074650000000e-04 1.652605520000000e-04 3.650000000000000e-04 5.284691299999999e-05 PASS
Force 2 (x) 7.595067280000000e-05 8.090022100000001e-05 2.170000000000000e-05 -4.949548200000012e-06 PASS
Force 2 (y) -2.048258220000000e-04 -2.074808955000000e-04 1.530000000000000e-05 2.655073500000012e-06 PASS
Force 2 (z) 1.302759710000000e-04 4.329373600000000e-05 1.170000000000000e-04 8.698223500000000e-05 PASS
Force 3 (x) 3.027692920000000e-05 1.275524240000000e-04 1.500000000000000e-04 -9.727549480000000e-05 PASS
Force 3 (y) 1.438157230000000e-04 1.384697360000000e-04 7.370000000000000e-06 5.345986999999983e-06 PASS
Force 3 (z) -1.741332970000000e-04 -1.062742430000000e-04 1.260000000000000e-04 -6.785905399999998e-05 PASS
Force 4 (x) 3.035210350000000e-05 1.274814710000000e-04 1.500000000000000e-04 -9.712936750000002e-05 PASS
Force 4 (y) 1.438488110000000e-04 1.380823040000000e-04 6.960000000000000e-06 5.766507000000019e-06 PASS
Force 4 (z) -1.742501400000000e-04 -1.061781110000000e-04 1.260000000000000e-04 -6.807202899999999e-05 PASS
Compare to other inputs