Input 07-noncollinear.02-acbn0.inp

Commits > Commit 235dfa244e23366de619648bda83df5634b8df23 > Run foss_ppc_autotools: [foss2022a-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 -1.207949811600000e+02 -1.207949614300000e+02 8.930000000000000e-05 -1.973000000532465e-05 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum -7.238505580000000e+00 -7.238270675000001e+00 2.580000000000000e-04 -2.349049999992303e-04 PASS
Hartree energy 3.410201795000000e+01 3.410202582500000e+01 8.660000000000000e-06 -7.875000001433818e-06 PASS
Exchange energy -1.982098255000000e+01 -1.982098348000000e+01 1.020000000000000e-06 9.300000023415578e-07 PASS
Correlation energy -1.999958130000000e+00 -1.999958380000000e+00 2.810000000000000e-07 2.500000000349445e-07 PASS
Kinetic energy 1.707187644900000e+02 1.707188038800000e+02 4.330000000000000e-05 -3.938999998354120e-05 PASS
External energy -2.140317667400000e+02 -2.140318153350000e+02 5.350000000000000e-05 4.859499998133288e-05 PASS
Hubbard energy 1.932931900000000e-01 1.932836800000000e-01 1.230000000000000e-05 9.509999999990359e-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) 1.850776000000000e+00 1.850770000000000e+00 9.250000000000000e-06 6.000000000172534e-06 PASS
Local Magnetic Moment (Ni2) -1.850763000000000e+00 -1.850762000000000e+00 9.250000000000000e-06 -9.999999999177334e-07 PASS
Local Magnetic Moment (O1) -6.000000000000000e-06 0.000000000000000e+00 3.190000000000000e-05 -6.000000000000000e-06 PASS
Local Magnetic Moment (O2) -6.000000000000000e-06 0.000000000000000e+00 3.190000000000000e-05 -6.000000000000000e-06 PASS
Occupation Ni2 up-down 3d4 6.105800000000000e-04 6.105899999999999e-04 3.050000000000000e-07 -9.999999999940612e-09 PASS
Occupation Ni2 up-down 3d5 -4.716750100000000e-01 -4.716748600000000e-01 4.230000000000000e-07 -1.500000000320689e-07 PASS
Eigenvalue 1 -6.638710000000000e-01 -6.638410000000000e-01 3.320000000000000e-05 -2.999999999997449e-05 PASS
Eigenvalue 8 -5.894530000000000e-01 -5.894520000000000e-01 2.950000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 16 -3.090810000000000e-01 -3.090810000000000e-01 1.550000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 17 -3.253600000000000e-02 -3.253600000000000e-02 3.250000000000000e-16 0.000000000000000e+00 PASS
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