Input 07-noncollinear.02-acbn0.inp

Commits > Commit d89ed1adec8f63937926022ba961c15ddb98b66b > Run foss-mpi-debug: [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 -1.207949797600000e+02 -1.207949825000000e+02 9.740000000000000e-05 2.739999985124086e-06 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum -7.237977120000000e+00 -7.238244120000000e+00 2.940000000000000e-04 2.670000000000172e-04 PASS
Hartree energy 3.410203780000000e+01 3.410202852000000e+01 1.020000000000000e-05 9.280000000444488e-06 PASS
Exchange energy -1.982098554000000e+01 -1.982098414000000e+01 1.550000000000000e-06 -1.399999998596968e-06 PASS
Correlation energy -1.999958750000000e+00 -1.999958445000000e+00 3.360000000000000e-07 -3.050000001447728e-07 PASS
Kinetic energy 1.707188556900000e+02 1.707188108200000e+02 4.940000000000000e-05 4.486999998221108e-05 PASS
External energy -2.140318797100000e+02 -2.140318243600000e+02 6.090000000000000e-05 -5.534999999667889e-05 PASS
Hubbard energy 1.932742600000000e-01 1.932829600000000e-01 1.290000000000000e-05 -8.700000000000374e-06 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) 1.850761000000000e+00 1.850770000000000e+00 9.250000000000000e-06 -8.999999999703689e-06 PASS
Local Magnetic Moment (Ni2) -1.850761000000000e+00 -1.850762000000000e+00 9.250000000000000e-06 9.999999999177334e-07 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 3.190000000000000e-05 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 0.000000000000000e+00 3.190000000000000e-05 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 6.106400000000000e-04 6.105899999999999e-04 3.050000000000000e-07 5.000000000002832e-08 PASS
Occupation Ni2 up-down 3d5 -4.716754900000000e-01 -4.716748200000000e-01 9.850000000000001e-07 -6.699999999804085e-07 PASS
Eigenvalue 1 -6.638080000000000e-01 -6.638410000000000e-01 3.320000000000000e-05 3.300000000006076e-05 PASS
Eigenvalue 8 -5.894500000000000e-01 -5.894520000000000e-01 2.950000000000000e-05 1.999999999946489e-06 PASS
Eigenvalue 16 -3.090810000000000e-01 -3.090810000000000e-01 1.550000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 17 -3.253600000000000e-02 -3.253550000000000e-02 5.500000000000000e-07 -5.000000000005000e-07 PASS
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