Input 07-noncollinear.02-acbn0.inp

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_mpi_omp_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Reduced k-points 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-08 0.000000000000000e+00 PASS
Total energy -9.541790947000000e+01 -9.542175578000000e+01 4.360000000000000e-03 3.846310000000130e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.098925820000000e+00 3.149112260000000e+00 5.590000000000000e-02 -5.018644000000005e-02 PASS
Hartree energy 1.648825899000000e+01 1.647640595000000e+01 1.320000000000000e-02 1.185303999999832e-02 PASS
Exchange energy -1.645058106000000e+01 -1.643760188000000e+01 1.430000000000000e-02 -1.297918000000209e-02 PASS
Correlation energy -1.852933590000000e+00 -1.854413740000000e+00 1.630000000000000e-03 1.480150000000124e-03 PASS
Kinetic energy 1.011437136900000e+02 1.011210604400000e+02 2.540000000000000e-02 2.265325000000473e-02 PASS
External energy -1.050355413500000e+02 -1.050111736400000e+02 2.740000000000000e-02 -2.436771000000704e-02 PASS
Hubbard energy 2.455649900000000e-01 2.403178200000000e-01 5.840000000000000e-03 5.247170000000023e-03 PASS
Total Magnetic Moment x 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total Magnetic Moment y 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total Magnetic Moment z 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (Ni1) 2.934146000000000e+00 2.925494000000000e+00 9.610000000000000e-03 8.652000000000104e-03 PASS
Local Magnetic Moment (Ni2) -2.934174000000000e+00 -2.925450000000000e+00 9.610000000000000e-03 -8.723999999999954e-03 PASS
Local Magnetic Moment (O1) 1.800000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -8.200000000000000e-05 PASS
Local Magnetic Moment (O2) 1.800000000000000e-05 1.000000000000000e-04 5.000000000000000e-03 -8.200000000000000e-05 PASS
Occupation Ni2 up-down 3d4 -3.210342000000000e-02 -3.151064000000000e-02 6.710000000000000e-04 -5.927800000000011e-04 PASS
Occupation Ni2 up-down 3d5 -4.428607200000000e-01 -4.424019200000000e-01 5.060000000000000e-04 -4.587999999999814e-04 PASS
Eigenvalue 1 -3.183810000000000e-01 -3.187870000000000e-01 4.490000000000000e-04 4.059999999999619e-04 PASS
Eigenvalue 8 7.365000000000000e-03 1.317000000000000e-02 6.420000000000000e-03 -5.805000000000001e-03 PASS
Eigenvalue 16 1.052580000000000e-01 1.040280000000000e-01 1.470000000000000e-03 1.230000000000009e-03 PASS
Eigenvalue 17 1.987960000000000e-01 1.979470000000000e-01 9.370000000000000e-04 8.489999999999887e-04 PASS
Compare to other inputs