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

Commits > Commit e20977157e4d251b72bb22e6c23e92a645445263 > Run cmake_foss_2022a_min_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 -9.022151426000001e+01 -9.022151426000001e+01 4.510000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -8.544424755000000e+01 -8.544424755000000e+01 4.270000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum 1.968451380000000e+00 1.968451340000000e+00 1.150000000000000e-07 3.999999997894577e-08 PASS
Hartree energy 1.327564936000000e+01 1.327564935000000e+01 6.640000000000000e-08 1.000000082740371e-08 PASS
Exchange energy -1.582866891000000e+01 -1.582866891000000e+01 7.910000000000000e-08 0.000000000000000e+00 PASS
Correlation energy -1.789447160000000e+00 -1.789447160000000e+00 8.950000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 8.090852311000000e+01 8.090852304000001e+01 5.830000000000000e-07 6.999999868639861e-08 PASS
External energy -8.161513710000000e+01 -8.161513719999999e+01 4.080000000000000e-06 9.999999406318238e-08 PASS
Hubbard energy 2.718139900000000e-01 2.718139900000000e-01 1.360000000000000e-07 0.000000000000000e+00 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) 3.644457000000000e+00 3.644452000000000e+00 1.820000000000000e-05 4.999999999810711e-06 PASS
Local Magnetic Moment (Ni2) -3.644457000000000e+00 -3.644452000000000e+00 1.820000000000000e-05 -4.999999999810711e-06 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 -6.297728000000000e-02 -6.297734000000001e-02 3.150000000000000e-07 6.000000001005201e-08 PASS
Occupation Ni2 up-down 3d5 -3.955752500000000e-01 -3.955754000000000e-01 1.980000000000000e-06 1.500000000320689e-07 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 -3.826410000000000e-01 -3.826520000000000e-01 1.910000000000000e-05 1.099999999998325e-05 PASS
Eigenvalue 8 -1.480900000000000e-02 -1.480900000000000e-02 7.400000000000000e-06 1.734723475976807e-18 PASS
Eigenvalue 16 8.383000000000000e-02 8.383000000000002e-02 4.190000000000000e-05 -1.387778780781446e-17 PASS
Eigenvalue 17 1.093300000000000e-01 1.093290000000000e-01 5.470000000000000e-06 1.000000000001000e-06 PASS
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