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

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_intel-2023a_impi

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 -2.471481278100000e+02 -2.471481281000000e+02 1.110000000000000e-05 2.900000026784255e-07 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.641776880000000e+01 4.641776690000000e+01 7.890000000000001e-06 1.899999993781876e-06 PASS
Exchange energy -2.775870321000000e+01 -2.775870298000000e+01 1.390000000000000e-06 -2.300000012667169e-07 PASS
Correlation energy -2.036583830000000e+00 -2.036583820000000e+00 1.020000000000000e-07 -9.999999939225290e-09 PASS
External energy -2.107134480500000e+02 -2.107134514200000e+02 1.160000000000000e-05 3.370000001723383e-06 PASS
Eigenvalues sum -3.352500711000000e+01 -3.352500638000000e+01 7.760000000000000e-06 -7.299999964516246e-07 PASS
Kinetic energy 1.237431106300000e+02 1.237431129600000e+02 7.000000000000000e-06 -2.330000000938526e-06 PASS
Hubbard energy 2.120172200000000e-01 2.120170000000000e-01 1.060000000000000e-05 2.199999999952240e-07 PASS
Total Magnetic Moment -1.000000000000000e-06 6.000000000000000e-06 3.000000000000000e-05 -7.000000000000000e-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 8.725040200000000e-01 8.725035000000000e-01 4.360000000000000e-06 5.200000000593619e-07 PASS
Occupation Ni2 down 3d5 8.885768500000000e-01 8.885771099999999e-01 1.030000000000000e-06 -2.599999999741698e-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) 2.023261440000000e-11 9.562564400000000e-11 8.070000000000000e-11 -7.539302960000000e-11 PASS
Force 1 (y) 2.022883450000000e-11 9.562141500000000e-11 8.070000000000000e-11 -7.539258050000000e-11 PASS
Force 1 (z) -2.495254450000000e-11 -1.001852000000000e-10 8.170000000000000e-11 7.523265550000002e-11 PASS
Force 2 (x) 2.024822280000000e-11 9.562328420000000e-11 8.070000000000000e-11 -7.537506140000000e-11 PASS
Force 2 (y) 2.023878510000000e-11 9.562087230000000e-11 8.070000000000000e-11 -7.538208720000001e-11 PASS
Force 2 (z) -2.495413030000000e-11 -1.001908840000000e-10 8.170000000000000e-11 7.523675370000000e-11 PASS
Force 3 (x) -3.703401930000000e-08 -1.551188191500000e-07 1.220000000000000e-07 1.180847998500000e-07 PASS
Force 3 (y) -3.703401130000000e-08 -1.551188160000000e-07 1.220000000000000e-07 1.180848047000000e-07 PASS
Force 3 (z) 3.637185090000000e-08 1.564001835000000e-07 1.240000000000000e-07 -1.200283326000000e-07 PASS
Force 4 (x) 3.699353850000000e-08 1.549998700000000e-07 1.220000000000000e-07 -1.180063315000000e-07 PASS
Force 4 (y) 3.699354370000000e-08 1.549998758000000e-07 1.220000000000000e-07 -1.180063321000000e-07 PASS
Force 4 (z) -3.632194420000000e-08 -1.562800330000000e-07 1.240000000000000e-07 1.199580888000000e-07 PASS
Compare to other inputs