Input 07-noncollinear.02-acbn0.inp

Commits > Commit 0a2b0bf36feedeffb58bf70ad5882092a0f43b8a > Run intel_mpi_omp_autotools: [intel2022a-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 -1.207950206800000e+02 -1.207949825000000e+02 9.740000000000000e-05 -3.818000000421762e-05 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum -7.238063010000000e+00 -7.238244120000000e+00 2.940000000000000e-04 1.811099999997623e-04 PASS
Hartree energy 3.410203068000000e+01 3.410202852000000e+01 1.020000000000000e-05 2.160000001083517e-06 PASS
Exchange energy -1.982098386000000e+01 -1.982098414000000e+01 1.550000000000000e-06 2.800000018510218e-07 PASS
Correlation energy -1.999958630000000e+00 -1.999958445000000e+00 3.360000000000000e-07 -1.850000002079355e-07 PASS
Kinetic energy 1.707188332900000e+02 1.707188108200000e+02 4.940000000000000e-05 2.246999997623789e-05 PASS
External energy -2.140318513000000e+02 -2.140318243600000e+02 6.090000000000000e-05 -2.693999999792140e-05 PASS
Hubbard energy 1.932728700000000e-01 1.932829600000000e-01 1.290000000000000e-05 -1.008999999999038e-05 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) 1.850762000000000e+00 1.850770000000000e+00 9.250000000000000e-06 -7.999999999785956e-06 PASS
Local Magnetic Moment (Ni2) -1.850762000000000e+00 -1.850762000000000e+00 9.250000000000000e-06 0.000000000000000e+00 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 6.106300000000000e-04 6.105899999999999e-04 3.050000000000000e-07 4.000000000008771e-08 PASS
Occupation Ni2 up-down 3d5 -4.716745100000000e-01 -4.716748200000000e-01 9.850000000000001e-07 3.100000000033631e-07 PASS
Eigenvalue 1 -6.638130000000000e-01 -6.638410000000000e-01 3.320000000000000e-05 2.800000000002800e-05 PASS
Eigenvalue 8 -5.894560000000000e-01 -5.894520000000000e-01 2.950000000000000e-05 -4.000000000004000e-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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