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

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2023a_serial_min

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 -2.471481267700000e+02 -2.471481281000000e+02 1.110000000000000e-05 1.330000003463283e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.641776779000000e+01 4.641776690000000e+01 7.890000000000001e-06 8.899999954792293e-07 PASS
Exchange energy -2.775870304000000e+01 -2.775870298000000e+01 1.390000000000000e-06 -6.000000141170858e-08 PASS
Correlation energy -2.036583850000000e+00 -2.036583820000000e+00 1.020000000000000e-07 -2.999999981767587e-08 PASS
External energy -2.107134466900000e+02 -2.107134514200000e+02 1.160000000000000e-05 4.730000000563450e-06 PASS
Eigenvalues sum -3.352500700000000e+01 -3.352500638000000e+01 7.760000000000000e-06 -6.200000015610385e-07 PASS
Kinetic energy 1.237431101300000e+02 1.237431129600000e+02 7.000000000000000e-06 -2.829999999676147e-06 PASS
Hubbard energy 2.120172800000000e-01 2.120170000000000e-01 1.060000000000000e-05 2.799999999913982e-07 PASS
Total Magnetic Moment 3.000000000000000e-06 6.000000000000000e-06 3.000000000000000e-05 -3.000000000000000e-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 8.725041700000000e-01 8.725035000000000e-01 4.360000000000000e-06 6.700000000359196e-07 PASS
Occupation Ni2 down 3d5 8.885768800000000e-01 8.885771099999999e-01 1.030000000000000e-06 -2.299999999344493e-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 -3.090995000000000e+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
Force 1 (x) 5.976366950000000e-11 9.562564400000000e-11 8.070000000000000e-11 -3.586197450000001e-11 PASS
Force 1 (y) 5.976207950000000e-11 9.562141500000000e-11 8.070000000000000e-11 -3.585933550000000e-11 PASS
Force 1 (z) -6.270429120000000e-11 -1.001852000000000e-10 8.170000000000000e-11 3.748090880000002e-11 PASS
Force 2 (x) 5.976893529999999e-11 9.562328420000000e-11 8.070000000000000e-11 -3.585434890000001e-11 PASS
Force 2 (y) 5.976856360000000e-11 9.562087230000000e-11 8.070000000000000e-11 -3.585230870000000e-11 PASS
Force 2 (z) -6.270782559999999e-11 -1.001908840000000e-10 8.170000000000000e-11 3.748305840000000e-11 PASS
Force 3 (x) -9.522639970000001e-08 -1.551188191500000e-07 1.220000000000000e-07 5.989241944999998e-08 PASS
Force 3 (y) -9.522640330000000e-08 -1.551188160000000e-07 1.220000000000000e-07 5.989241270000000e-08 PASS
Force 3 (z) 9.533464369999999e-08 1.564001835000000e-07 1.240000000000000e-07 -6.106553980000001e-08 PASS
Force 4 (x) 9.510686709999999e-08 1.549998700000000e-07 1.220000000000000e-07 -5.989300290000001e-08 PASS
Force 4 (y) 9.510687270000000e-08 1.549998758000000e-07 1.220000000000000e-07 -5.989300309999999e-08 PASS
Force 4 (z) -9.520923150000000e-08 -1.562800330000000e-07 1.240000000000000e-07 6.107080150000001e-08 PASS
Compare to other inputs