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

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_serial_debug

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 -2.471481273100000e+02 -2.471481281000000e+02 1.240000000000000e-05 7.900000014160469e-07 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.641777091000000e+01 4.641776690000000e+01 8.690000000000000e-06 4.009999997833802e-06 PASS
Exchange energy -2.775870338000000e+01 -2.775870298000000e+01 1.390000000000000e-06 -4.000000011217253e-07 PASS
Correlation energy -2.036583820000000e+00 -2.036583820000000e+00 1.210000000000000e-07 0.000000000000000e+00 PASS
External energy -2.107134524600000e+02 -2.107134514200000e+02 1.160000000000000e-05 -1.040000000784858e-06 PASS
Eigenvalues sum -3.352500449000000e+01 -3.352500638000000e+01 7.760000000000000e-06 1.890000000059899e-06 PASS
Kinetic energy 1.237431129700000e+02 1.237431129600000e+02 7.000000000000000e-06 9.999993721976352e-09 PASS
Hubbard energy 2.120173300000000e-01 2.120170000000000e-01 1.060000000000000e-05 3.299999999928360e-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) -3.349429000000000e+00 -3.349430000000000e+00 1.670000000000000e-05 9.999999996956888e-07 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 8.725042100000000e-01 8.725035000000000e-01 4.360000000000000e-06 7.100000000148654e-07 PASS
Occupation Ni2 down 3d5 8.885767900000000e-01 8.885771099999999e-01 1.030000000000000e-06 -3.199999999425884e-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) 6.672238510000000e-11 9.562564400000000e-11 8.070000000000000e-11 -2.890325890000000e-11 PASS
Force 1 (y) 6.672401500000000e-11 9.562141500000000e-11 8.070000000000000e-11 -2.889740000000000e-11 PASS
Force 1 (z) -5.941435730000000e-11 -1.001852000000000e-10 8.170000000000000e-11 4.077084270000002e-11 PASS
Force 2 (x) 6.673387420000001e-11 9.562328420000000e-11 8.070000000000000e-11 -2.888941000000000e-11 PASS
Force 2 (y) 6.673153460000000e-11 9.562087230000000e-11 8.070000000000000e-11 -2.888933770000001e-11 PASS
Force 2 (z) -5.941318410000000e-11 -1.001908840000000e-10 8.170000000000000e-11 4.077769989999999e-11 PASS
Force 3 (x) -1.102009850000000e-07 -1.551188191500000e-07 1.350000000000000e-07 4.491783414999999e-08 PASS
Force 3 (y) -1.102009860000000e-07 -1.551188160000000e-07 1.350000000000000e-07 4.491783000000000e-08 PASS
Force 3 (z) 1.095433490000000e-07 1.564001840000000e-07 1.370000000000000e-07 -4.685683500000000e-08 PASS
Force 4 (x) 1.100675290000000e-07 1.549998700000000e-07 1.350000000000000e-07 -4.493234100000000e-08 PASS
Force 4 (y) 1.100675300000000e-07 1.549998800000000e-07 1.350000000000000e-07 -4.493234999999998e-08 PASS
Force 4 (z) -1.094245210000000e-07 -1.562800330000000e-07 1.370000000000000e-07 4.685551200000001e-08 PASS
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