Input 07-noncollinear.02-acbn0.inp

Commits > Commit 57f8ca8d342504024fed98c8f4356f69f5870627 > Run foss-cmake-zen4: [foss2023a-serial, foss-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 -1.207949571100000e+02 -1.207949825000000e+02 9.740000000000000e-05 2.538999999046609e-05 PASS
Ion-ion energy -8.995635274999999e+01 -8.995635274999999e+01 9.000000000000000e-13 0.000000000000000e+00 PASS
Eigenvalues sum -7.238480260000000e+00 -7.238244120000000e+00 2.940000000000000e-04 -2.361400000001623e-04 PASS
Hartree energy 3.410202075000000e+01 3.410202852000000e+01 1.020000000000000e-05 -7.769999996298793e-06 PASS
Exchange energy -1.982098310000000e+01 -1.982098414000000e+01 1.550000000000000e-06 1.040000000784858e-06 PASS
Correlation energy -1.999958170000000e+00 -1.999958445000000e+00 3.360000000000000e-07 2.749999998830077e-07 PASS
Kinetic energy 1.707187734800000e+02 1.707188108200000e+02 4.940000000000000e-05 -3.734000000576998e-05 PASS
External energy -2.140317781800000e+02 -2.140318243600000e+02 6.090000000000000e-05 4.617999999823041e-05 PASS
Hubbard energy 1.932935700000000e-01 1.932829600000000e-01 1.290000000000000e-05 1.060999999999424e-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) 1.850776000000000e+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 6.106300000000000e-04 6.105899999999999e-04 3.050000000000000e-07 4.000000000008771e-08 PASS
Occupation Ni2 up-down 3d5 -4.716749700000000e-01 -4.716748200000000e-01 9.850000000000001e-07 -1.500000000320689e-07 PASS
Eigenvalue 1 -6.638690000000000e-01 -6.638410000000000e-01 3.320000000000000e-05 -2.800000000002800e-05 PASS
Eigenvalue 8 -5.894520000000000e-01 -5.894520000000000e-01 2.950000000000000e-05 0.000000000000000e+00 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
Compare to other inputs