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

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2023a_mpi_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 -2.471481236400000e+02 -2.471481281000000e+02 1.240000000000000e-05 4.460000013750687e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.641777226000000e+01 4.641776690000000e+01 8.690000000000000e-06 5.359999995846465e-06 PASS
Exchange energy -2.775870324000000e+01 -2.775870298000000e+01 1.390000000000000e-06 -2.600000001962144e-07 PASS
Correlation energy -2.036583930000000e+00 -2.036583820000000e+00 1.210000000000000e-07 -1.099999997755674e-07 PASS
External energy -2.107134546500000e+02 -2.107134514200000e+02 1.160000000000000e-05 -3.229999975928877e-06 PASS
Eigenvalues sum -3.352499953000000e+01 -3.352500638000000e+01 7.760000000000000e-06 6.849999998337353e-06 PASS
Kinetic energy 1.237431136500000e+02 1.237431129600000e+02 7.000000000000000e-06 6.899999931420098e-07 PASS
Hubbard energy 2.120179500000000e-01 2.120170000000000e-01 1.060000000000000e-05 9.499999999995623e-07 PASS
Total Magnetic Moment 1.300000000000000e-05 6.000000000000000e-06 3.000000000000000e-05 6.999999999999999e-06 PASS
Local Magnetic Moment (Ni1) 3.349427000000000e+00 3.349431000000000e+00 1.670000000000000e-05 -4.000000000115023e-06 PASS
Local Magnetic Moment (Ni2) -3.349429000000000e+00 -3.349430000000000e+00 1.670000000000000e-05 9.999999996956888e-07 PASS
Local Magnetic Moment (O1) 1.000000000000000e-06 0.000000000000000e+00 2.000000000000000e-06 1.000000000000000e-06 PASS
Local Magnetic Moment (O2) 1.000000000000000e-06 0.000000000000000e+00 2.000000000000000e-06 1.000000000000000e-06 PASS
Occupation Ni2 down 3d4 8.725045200000000e-01 8.725035000000000e-01 4.360000000000000e-06 1.020000000018229e-06 PASS
Occupation Ni2 down 3d5 8.885772800000000e-01 8.885771099999999e-01 1.030000000000000e-06 1.700000000770530e-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 -3.090994000000000e+00 -3.090996000000000e+00 1.550000000000000e-05 1.999999999835467e-06 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) 7.226006440000000e-11 9.562564400000000e-11 8.070000000000000e-11 -2.336557960000000e-11 PASS
Force 1 (y) 7.226508010000000e-11 9.562141500000000e-11 8.070000000000000e-11 -2.335633490000000e-11 PASS
Force 1 (z) -7.735001790000000e-11 -1.001852000000000e-10 8.170000000000000e-11 2.283518210000002e-11 PASS
Force 2 (x) 7.228714880000000e-11 9.562328420000000e-11 8.070000000000000e-11 -2.333613540000001e-11 PASS
Force 2 (y) 7.228233620000001e-11 9.562087230000000e-11 8.070000000000000e-11 -2.333853610000000e-11 PASS
Force 2 (z) -7.734890800000000e-11 -1.001908840000000e-10 8.170000000000000e-11 2.284197600000000e-11 PASS
Force 3 (x) -2.775883630000000e-07 -1.551188191500000e-07 1.350000000000000e-07 -1.224695438500000e-07 PASS
Force 3 (y) -2.775883630000000e-07 -1.551188160000000e-07 1.350000000000000e-07 -1.224695470000000e-07 PASS
Force 3 (z) 2.811011790000000e-07 1.564001840000000e-07 1.370000000000000e-07 1.247009950000000e-07 PASS
Force 4 (x) 2.774438160000000e-07 1.549998700000000e-07 1.350000000000000e-07 1.224439460000000e-07 PASS
Force 4 (y) 2.774438160000000e-07 1.549998800000000e-07 1.350000000000000e-07 1.224439360000000e-07 PASS
Force 4 (z) -2.809464800000000e-07 -1.562800330000000e-07 1.370000000000000e-07 -1.246664470000000e-07 PASS
Compare to other inputs