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

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run intel_autotools: [intel2023a-serial]

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 -2.657342397000000e+02 -2.657342398500000e+02 4.460000000000000e-06 1.500000053056283e-07 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 6.827684759000000e+01 6.827684844000001e+01 3.660000000000000e-06 -8.500000063804691e-07 PASS
Exchange energy -3.092040214000000e+01 -3.092040214000000e+01 4.670000000000000e-07 -3.552713678800501e-15 PASS
Correlation energy -2.029059190000000e+00 -2.029059200000000e+00 1.010000000000000e-07 9.999999939225290e-09 PASS
External energy -2.832155897700000e+02 -2.832155913500000e+02 6.090000000000000e-06 1.580000002832094e-06 PASS
Eigenvalues sum -3.165072163000000e+01 -3.165072040000000e+01 2.810000000000000e-06 -1.230000002294673e-06 PASS
Kinetic energy 1.590366675300000e+02 1.590366681100000e+02 2.940000000000000e-06 -5.800000053568510e-07 PASS
Hubbard energy 1.288599600000000e-01 1.288599800000000e-01 6.439999999999999e-08 -2.000000001722846e-08 PASS
Total Magnetic Moment -1.000000000000000e-06 -1.000000000000000e-06 1.100000000000000e-06 2.117582368135751e-22 PASS
Local Magnetic Moment (Ni1) 1.793990000000000e+00 1.793989000000000e+00 8.970000000000001e-06 9.999999999177334e-07 PASS
Local Magnetic Moment (Ni2) -1.793990000000000e+00 -1.793990000000000e+00 8.970000000000001e-06 0.000000000000000e+00 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
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 -2.586286000000000e+00 -2.586286000000000e+00 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -2.499388000000000e+00 -2.499388000000000e+00 1.250000000000000e-05 -4.440892098500626e-16 PASS
Eigenvalue 16 -5.339540000000000e-01 -5.339540000000000e-01 2.670000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 17 -1.870840000000000e-01 -1.870840000000000e-01 9.350000000000000e-06 0.000000000000000e+00 PASS
Occupation Ni2 down 3d4 9.527916400000001e-01 9.527916900000000e-01 4.760000000000000e-07 -4.999999991817106e-08 PASS
Occupation Ni2 down 3d5 9.462561000000000e-01 9.462559800000000e-01 5.440000000000000e-07 1.200000000478596e-07 PASS
Force 1 (x) 2.982594890000000e-12 -7.478179150000001e-13 7.210000000000000e-12 3.730412805000000e-12 PASS
Force 1 (y) 2.999774260000000e-12 -7.414391550000001e-13 7.220000000000000e-12 3.741213415000000e-12 PASS
Force 1 (z) 4.920681360000000e-12 8.537045499999999e-12 1.970000000000000e-11 -3.616364140000000e-12 PASS
Force 2 (x) 3.002680290000000e-12 -7.154043949999999e-13 7.230000000000000e-12 3.718084685000000e-12 PASS
Force 2 (y) 2.989729990000000e-12 -7.264058300000000e-13 7.200000000000000e-12 3.716135820000000e-12 PASS
Force 2 (z) 4.864708280000000e-12 8.506197359999998e-12 1.960000000000000e-11 -3.641489079999998e-12 PASS
Force 3 (x) -9.036835000000000e-09 -2.067090960000000e-08 8.790000000000000e-08 1.163407460000000e-08 PASS
Force 3 (y) -9.036834149999999e-09 -2.067091120000000e-08 8.790000000000000e-08 1.163407705000000e-08 PASS
Force 3 (z) 7.902413619999999e-09 1.956765550000000e-08 8.720000000000000e-08 -1.166524188000000e-08 PASS
Force 4 (x) 9.030849730000000e-09 2.067340070000000e-08 8.790000000000000e-08 -1.164255097000000e-08 PASS
Force 4 (y) 9.030844649999999e-09 2.067339620000000e-08 8.790000000000000e-08 -1.164255155000000e-08 PASS
Force 4 (z) -7.912199000000001e-09 -1.957560180000000e-08 8.720000000000000e-08 1.166340280000000e-08 PASS
Compare to other inputs