Input 02-ACBN0.01-nio.inp

Commits > Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 > Run foss-serial-full: [foss2023b-serial]

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 -2.870867417200000e+02 -2.870867560100000e+02 3.970000000000000e-05 1.428999996733182e-05 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -3.725786617000000e+01 -3.725793438000000e+01 1.060000000000000e-04 6.821000000201138e-05 PASS
Hartree energy 8.788829179000000e+01 8.788829173000001e+01 1.410000000000000e-05 5.999999075356754e-08 PASS
Exchange energy -3.401705336000000e+01 -3.401705334000000e+01 5.260000000000000e-06 -2.000000165480742e-08 PASS
Correlation energy -2.008706060000000e+00 -2.008706005000000e+00 2.580000000000000e-07 -5.500000010982831e-08 PASS
Kinetic energy 1.886451542800000e+02 1.886451552400000e+02 2.850000000000000e-05 -9.599999941656279e-07 PASS
External energy -3.507320574800000e+02 -3.507320582900000e+02 2.480000000000000e-05 8.100000172817090e-07 PASS
Hubbard energy 1.475019000000000e-01 1.475011600000000e-01 1.410000000000000e-06 7.399999999990747e-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 -1.500000000000000e-06 2.750000000000000e-06 5.000000000000001e-07 PASS
Local Magnetic Moment (O2) 1.000000000000000e-06 1.000000000000000e-06 1.100000000000000e-06 -2.117582368135751e-22 PASS
Occupation Ni2 down 3d4 9.732669200000000e-01 9.732680000000000e-01 1.420000000000000e-06 -1.079999999986647e-06 PASS
Occupation Ni2 down 3d5 9.951782600000000e-01 9.951790500000000e-01 1.080000000000000e-06 -7.899999999727569e-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 -2.049496000000000e+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) -1.343199980000000e-04 -4.831706000000000e-05 4.320000000000000e-04 -8.600293800000000e-05 PASS
Force 1 (y) -8.240754290000001e-05 -7.470000600000000e-05 2.530000000000000e-04 -7.707536900000003e-06 PASS
Force 1 (z) 2.156225860000000e-04 1.652605520000000e-04 3.650000000000000e-04 5.036203399999998e-05 PASS
Force 2 (x) 7.079857520000000e-05 8.090022100000001e-05 2.660000000000000e-05 -1.010164580000001e-05 PASS
Force 2 (y) -2.031054240000000e-04 -2.074808960000000e-04 6.030000000000000e-05 4.375472000000023e-06 PASS
Force 2 (z) 1.334860850000000e-04 4.329373600000000e-05 1.750000000000000e-04 9.019234899999999e-05 PASS
Force 3 (x) 3.174490260000000e-05 1.275524240000000e-04 1.500000000000000e-04 -9.580752140000000e-05 PASS
Force 3 (y) 1.427460890000000e-04 1.384697360000000e-04 6.810000000000000e-05 4.276352999999970e-06 PASS
Force 3 (z) -1.745316070000000e-04 -1.062742430000000e-04 1.260000000000000e-04 -6.825736399999999e-05 PASS
Force 4 (x) 3.177652010000000e-05 1.274814710000000e-04 1.500000000000000e-04 -9.570495090000002e-05 PASS
Force 4 (y) 1.427668780000000e-04 1.380823040000000e-04 6.760000000000000e-05 4.684574000000008e-06 PASS
Force 4 (z) -1.745770650000000e-04 -1.061781110000000e-04 1.260000000000000e-04 -6.839895399999999e-05 PASS
Compare to other inputs