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

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 -9.549907506000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -2.960369999996715e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622361620000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.488080000000227e-03 PASS
Hartree energy 1.636249154000000e+01 1.636231627000000e+01 2.630000000000000e-04 1.752699999997276e-04 PASS
Exchange energy -1.640878580000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.467020000002435e-03 PASS
Correlation energy -1.854242790000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.433949999999795e-03 PASS
Kinetic energy 1.007493461400000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.374851999999294e-02 PASS
External energy -1.045742632300000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.863461000000655e-02 PASS
Hubbard energy 1.826956400000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.327999999999665e-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 -3.201230000000000e-01 -3.204360000000000e-01 3.470000000000000e-04 3.130000000000077e-04 PASS
Eigenvalue 8 4.164400000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.210000000000004e-03 PASS
Eigenvalue 16 1.418810000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.081000000000002e-03 PASS
Eigenvalue 17 1.952600000000000e-01 1.945640000000000e-01 7.690000000000000e-04 6.960000000000022e-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) 2.895528000000000e+00 2.888840000000000e+00 7.410000000000000e-03 6.688000000000471e-03 PASS
Local Magnetic Moment (Ni2) -2.895553000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.721000000000199e-03 PASS
Local Magnetic Moment (O1) 1.200000000000000e-05 0.000000000000000e+00 6.900000000000000e-05 1.200000000000000e-05 PASS
Local Magnetic Moment (O2) 1.200000000000000e-05 0.000000000000000e+00 6.900000000000000e-05 1.200000000000000e-05 PASS
Occupation Ni2 up-down 3d4 -3.427206000000000e-02 -3.352509000000000e-02 9.250000000000000e-04 -7.469699999999996e-04 PASS
Occupation Ni2 up-down 3d5 -4.332029000000000e-01 -4.334340300000000e-01 4.250000000000000e-04 2.311300000000238e-04 PASS
Force 1 (x) 4.363100960000000e-11 1.981285490000000e-11 2.620000000000000e-11 2.381815470000000e-11 PASS
Force 1 (y) 4.363085010000000e-11 1.981604590000000e-11 2.620000000000000e-11 2.381480420000000e-11 PASS
Force 1 (z) -1.548898510000000e-10 -3.991075180000000e-11 1.260000000000000e-10 -1.149790992000000e-10 PASS
Force 2 (x) 4.363244450000000e-11 1.981678164000000e-11 2.620000000000000e-11 2.381566286000000e-11 PASS
Force 2 (y) 4.362992060000000e-11 1.981187866000000e-11 2.620000000000000e-11 2.381804194000000e-11 PASS
Force 2 (z) -1.548898560000000e-10 -3.991394055000000e-11 1.260000000000000e-10 -1.149759154500000e-10 PASS
Force 3 (x) 2.940840680000000e-04 3.967525490000000e-04 5.530000000000000e-04 -1.026684810000000e-04 PASS
Force 3 (y) 2.940840680000000e-04 3.967525490000000e-04 5.530000000000000e-04 -1.026684810000000e-04 PASS
Force 3 (z) -2.940846950000000e-04 -3.967527640000000e-04 5.530000000000000e-04 1.026680690000000e-04 PASS
Force 4 (x) -2.940841550000000e-04 -3.967525600000000e-04 5.530000000000000e-04 1.026684050000000e-04 PASS
Force 4 (y) -2.940841550000000e-04 -3.967525600000000e-04 5.530000000000000e-04 1.026684050000000e-04 PASS
Force 4 (z) 2.940850050000000e-04 3.967528160000000e-04 5.530000000000000e-04 -1.026678110000000e-04 PASS
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