Input 07-noncollinear.01-U5-gs.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_min_autotools: [foss2023b-serial]

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 -9.549911573000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -3.001040000000899e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622313890000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.535810000000140e-03 PASS
Hartree energy 1.636250235000000e+01 1.636231627000000e+01 2.630000000000000e-04 1.860799999988672e-04 PASS
Exchange energy -1.640881625000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.497470000003005e-03 PASS
Correlation energy -1.854238660000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.438079999999786e-03 PASS
Kinetic energy 1.007493431000000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.375155999998867e-02 PASS
External energy -1.045742544100000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.864343000001156e-02 PASS
Hubbard energy 1.826943300000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.459000000000101e-05 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 -3.201220000000000e-01 -3.204360000000000e-01 3.470000000000000e-04 3.139999999999810e-04 PASS
Eigenvalue 8 4.163300000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.221000000000001e-03 PASS
Eigenvalue 16 1.418790000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.079000000000000e-03 PASS
Eigenvalue 17 1.952630000000000e-01 1.945640000000000e-01 7.690000000000000e-04 6.990000000000052e-04 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) 2.895558000000000e+00 2.888840000000000e+00 7.410000000000000e-03 6.718000000000224e-03 PASS
Local Magnetic Moment (Ni2) -2.895562000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.730000000000125e-03 PASS
Local Magnetic Moment (O1) 2.000000000000000e-06 0.000000000000000e+00 6.900000000000000e-05 2.000000000000000e-06 PASS
Local Magnetic Moment (O2) 2.000000000000000e-06 0.000000000000000e+00 6.900000000000000e-05 2.000000000000000e-06 PASS
Occupation Ni2 up-down 3d4 -3.426438000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 -7.392899999999966e-04 PASS
Occupation Ni2 up-down 3d5 -4.331969200000000e-01 -4.334340300000000e-01 4.250000000000000e-04 2.371100000000403e-04 PASS
Force 1 (x) 5.672748700000000e-12 1.981285490000000e-11 2.620000000000000e-11 -1.414010620000000e-11 PASS
Force 1 (y) 5.672714100000000e-12 1.981604590000000e-11 2.620000000000000e-11 -1.414333180000000e-11 PASS
Force 1 (z) -1.965145690000000e-11 -3.991075180000000e-11 1.260000000000000e-10 2.025929490000000e-11 PASS
Force 2 (x) 5.670495830000000e-12 1.981678164000000e-11 2.620000000000000e-11 -1.414628581000000e-11 PASS
Force 2 (y) 5.671834670000000e-12 1.981187866000000e-11 2.620000000000000e-11 -1.414004399000000e-11 PASS
Force 2 (z) -1.965579020000000e-11 -3.991394055000000e-11 1.260000000000000e-10 2.025815035000000e-11 PASS
Force 3 (x) 8.798409960000000e-05 3.967525490000000e-04 5.530000000000000e-04 -3.087684494000000e-04 PASS
Force 3 (y) 8.798409960000000e-05 3.967525490000000e-04 5.530000000000000e-04 -3.087684494000000e-04 PASS
Force 3 (z) -8.798411870000000e-05 -3.967527640000000e-04 5.530000000000000e-04 3.087686453000000e-04 PASS
Force 4 (x) -8.798411099999999e-05 -3.967525600000000e-04 5.530000000000000e-04 3.087684490000000e-04 PASS
Force 4 (y) -8.798411099999999e-05 -3.967525600000000e-04 5.530000000000000e-04 3.087684490000000e-04 PASS
Force 4 (z) 8.798415800000000e-05 3.967528160000000e-04 5.530000000000000e-04 -3.087686580000000e-04 PASS
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