Input 07-noncollinear.02-acbn0.inp

Commits > Commit 4eed2c655b9f478fca43a397c5feb863f7436add > Run intel-2022b

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 -9.541785240000000e+01 -9.542175578000000e+01 4.360000000000000e-03 3.903379999997014e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.098767650000000e+00 3.149112260000000e+00 5.590000000000000e-02 -5.034460999999979e-02 PASS
Hartree energy 1.648829112000000e+01 1.647640595000000e+01 1.320000000000000e-02 1.188516999999933e-02 PASS
Exchange energy -1.645059384000000e+01 -1.643760188000000e+01 1.430000000000000e-02 -1.299196000000080e-02 PASS
Correlation energy -1.852932950000000e+00 -1.854413740000000e+00 1.630000000000000e-03 1.480790000000010e-03 PASS
Kinetic energy 1.011438129700000e+02 1.011210604400000e+02 2.540000000000000e-02 2.275253000000532e-02 PASS
External energy -1.050356563600000e+02 -1.050111736400000e+02 2.740000000000000e-02 -2.448272000000884e-02 PASS
Hubbard energy 2.455824800000000e-01 2.403178200000000e-01 5.840000000000000e-03 5.264660000000004e-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) 2.934169000000000e+00 2.925494000000000e+00 9.610000000000000e-03 8.674999999999766e-03 PASS
Local Magnetic Moment (Ni2) -2.934169000000000e+00 -2.925450000000000e+00 9.610000000000000e-03 -8.718999999999699e-03 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 1.000000000000000e-04 5.000000000000000e-03 -1.000000000000000e-04 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 1.000000000000000e-04 5.000000000000000e-03 -1.000000000000000e-04 PASS
Occupation Ni2 up-down 3d4 -3.210387000000000e-02 -3.151064000000000e-02 6.710000000000000e-04 -5.932300000000001e-04 PASS
Occupation Ni2 up-down 3d5 -4.428595000000000e-01 -4.424502400000000e-01 4.550000000000000e-04 -4.092600000000224e-04 PASS
Eigenvalue 1 -3.183800000000000e-01 -3.187870000000000e-01 4.490000000000000e-04 4.069999999999907e-04 PASS
Eigenvalue 8 7.336000000000000e-03 1.317000000000000e-02 6.420000000000000e-03 -5.834000000000002e-03 PASS
Eigenvalue 16 1.052360000000000e-01 1.040280000000000e-01 1.470000000000000e-03 1.208000000000001e-03 PASS
Eigenvalue 17 1.987980000000000e-01 1.979470000000000e-01 9.370000000000000e-04 8.509999999999907e-04 PASS
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