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

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_mpi_min

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 -9.549912438000000e+01 -9.549611469000000e+01 3.320000000000000e-03 -3.009689999998955e-03 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum 3.622319520000000e+00 3.626849700000000e+00 5.000000000000000e-03 -4.530180000000161e-03 PASS
Hartree energy 1.636249900000000e+01 1.636231627000000e+01 2.100000000000000e-04 1.827299999987986e-04 PASS
Exchange energy -1.640881829000000e+01 -1.639931878000000e+01 1.050000000000000e-02 -9.499510000001266e-03 PASS
Correlation energy -1.854238170000000e+00 -1.855676740000000e+00 1.580000000000000e-03 1.438569999999917e-03 PASS
Kinetic energy 1.007493316800000e+02 1.007630946600000e+02 1.510000000000000e-02 -1.376297999999565e-02 PASS
External energy -1.045742390700000e+02 -1.045928978400000e+02 2.050000000000000e-02 1.865877000000182e-02 PASS
Hubbard energy 1.826946100000000e-01 1.827289200000000e-01 3.830000000000000e-05 -3.430999999998186e-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 4.163000000000000e-02 4.385400000000000e-02 2.450000000000000e-03 -2.224000000000004e-03 PASS
Eigenvalue 16 1.418780000000000e-01 1.368000000000000e-01 5.590000000000000e-03 5.077999999999999e-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) 2.895563000000000e+00 2.888840000000000e+00 7.400000000000000e-03 6.723000000000479e-03 PASS
Local Magnetic Moment (Ni2) -2.895563000000000e+00 -2.888832000000000e+00 7.410000000000000e-03 -6.731000000000265e-03 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 1.500000000000000e-05 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 0.000000000000000e+00 1.500000000000000e-05 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 -3.426926000000000e-02 -3.352509000000000e-02 8.319999999999999e-04 -7.441700000000023e-04 PASS
Occupation Ni2 up-down 3d5 -4.331966400000000e-01 -4.334340300000000e-01 3.520000000000000e-04 2.373900000000040e-04 PASS
Force 1 (x) 4.765321710000000e-12 8.920162149999998e-12 7.220000000000000e-12 -4.154840439999998e-12 PASS
Force 1 (y) 4.765332470000000e-12 8.925505770000000e-12 7.220000000000000e-12 -4.160173300000000e-12 PASS
Force 1 (z) -2.564917410000000e-11 -6.529106700000000e-12 2.990000000000000e-11 -1.912006740000000e-11 PASS
Force 2 (x) 4.767468530000000e-12 8.929725245000000e-12 7.230000000000000e-12 -4.162256715000000e-12 PASS
Force 2 (y) 4.768122310000000e-12 8.925818260000000e-12 7.220000000000000e-12 -4.157695950000000e-12 PASS
Force 2 (z) -2.565484840000000e-11 -6.532940350000000e-12 2.990000000000000e-11 -1.912190805000000e-11 PASS
Force 3 (x) -4.114570350000000e-07 -1.037899190000000e-04 2.400000000000000e-04 1.033784619650000e-04 PASS
Force 3 (y) -4.114570320000000e-07 -1.037899190000000e-04 2.400000000000000e-04 1.033784619680000e-04 PASS
Force 3 (z) 4.114782940000000e-07 1.037898910000000e-04 2.400000000000000e-04 -1.033784127060000e-04 PASS
Force 4 (x) 4.114475020000000e-07 1.037899120000000e-04 2.400000000000000e-04 -1.033784644980000e-04 PASS
Force 4 (y) 4.114474990000000e-07 1.037899120000000e-04 2.400000000000000e-04 -1.033784645010000e-04 PASS
Force 4 (z) -4.114269900000000e-07 -1.037898650000000e-04 2.400000000000000e-04 1.033784380100000e-04 PASS
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