Input 01-nio.01-U5-gs.inp

Commits > Commit 2ba62b4e5b3c7dac99914e88831daed234f640f9 > Run eb_foss-2022b_libxc6_mpi

Matches

Name Value Reference Precision Difference Status
Total k-points 8.000000000000000e+00 8.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.471481286200000e+02 -2.471481281000000e+02 1.110000000000000e-05 -5.199999861815741e-07 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.641776940000000e+01 4.641776690000000e+01 7.890000000000001e-06 2.499999993688107e-06 PASS
Exchange energy -2.775870316000000e+01 -2.775870298000000e+01 1.390000000000000e-06 -1.800000006824121e-07 PASS
Correlation energy -2.036583850000000e+00 -2.036583820000000e+00 1.020000000000000e-07 -2.999999981767587e-08 PASS
External energy -2.107134492200000e+02 -2.107134514200000e+02 1.160000000000000e-05 2.200000011498560e-06 PASS
Eigenvalues sum -3.352500748000000e+01 -3.352500638000000e+01 6.710000000000000e-06 -1.099999998643852e-06 PASS
Kinetic energy 1.237431111400000e+02 1.237431129600000e+02 4.020000000000000e-06 -1.820000008478928e-06 PASS
Hubbard energy 2.120173000000000e-01 2.120170000000000e-01 1.060000000000000e-05 2.999999999808711e-07 PASS
Total Magnetic Moment 2.000000000000000e-06 6.000000000000000e-06 3.000000000000000e-05 -4.000000000000001e-06 PASS
Local Magnetic Moment (Ni1) 3.349431000000000e+00 3.349431000000000e+00 1.670000000000000e-05 0.000000000000000e+00 PASS
Local Magnetic Moment (Ni2) -3.349430000000000e+00 -3.349430000000000e+00 1.670000000000000e-05 0.000000000000000e+00 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 2.000000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 0.000000000000000e+00 2.000000000000000e-06 0.000000000000000e+00 PASS
Occupation Ni2 down 3d4 8.725041800000000e-01 8.725035000000000e-01 4.360000000000000e-06 6.799999999751449e-07 PASS
Occupation Ni2 down 3d5 8.885770600000000e-01 8.885771099999999e-01 7.480000000000000e-07 -4.999999991817106e-08 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 -3.090995000000000e+00 -3.090996000000000e+00 1.550000000000000e-05 9.999999996956888e-07 PASS
Eigenvalue 8 -2.961122000000000e+00 -2.961122000000000e+00 1.480000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 16 -4.390400000000000e-01 -4.390400000000000e-01 2.200000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 17 -1.661050000000000e-01 -1.661050000000000e-01 8.310000000000000e-06 0.000000000000000e+00 PASS
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