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

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_intel-2022a_serial_omp

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 -2.471481246200000e+02 -2.471481281000000e+02 1.240000000000000e-05 3.480000003719397e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.641776884000000e+01 4.641776690000000e+01 8.690000000000000e-06 1.939999997091491e-06 PASS
Exchange energy -2.775870315000000e+01 -2.775870298000000e+01 1.390000000000000e-06 -1.699999998550084e-07 PASS
Correlation energy -2.036583830000000e+00 -2.036583820000000e+00 1.210000000000000e-07 -9.999999939225290e-09 PASS
External energy -2.107134487700000e+02 -2.107134514200000e+02 1.160000000000000e-05 2.649999998993735e-06 PASS
Eigenvalues sum -3.352500435000000e+01 -3.352500638000000e+01 7.760000000000000e-06 2.029999997432697e-06 PASS
Kinetic energy 1.237431111800000e+02 1.237431129600000e+02 7.000000000000000e-06 -1.780000005169313e-06 PASS
Hubbard energy 2.120173200000000e-01 2.120170000000000e-01 1.060000000000000e-05 3.199999999980996e-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 8.725042300000000e-01 8.725035000000000e-01 4.360000000000000e-06 7.300000000043383e-07 PASS
Occupation Ni2 down 3d5 8.885774100000000e-01 8.885771099999999e-01 1.030000000000000e-06 3.000000000641379e-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) 3.330381350000000e-11 9.562564400000000e-11 8.070000000000000e-11 -6.232183050000000e-11 PASS
Force 1 (y) 3.329176250000000e-11 9.562141500000000e-11 8.070000000000000e-11 -6.232965250000000e-11 PASS
Force 1 (z) -3.392824910000000e-11 -1.001852000000000e-10 8.170000000000000e-11 6.625695090000001e-11 PASS
Force 2 (x) 3.331163970000000e-11 9.562328420000000e-11 8.070000000000000e-11 -6.231164450000001e-11 PASS
Force 2 (y) 3.331254390000000e-11 9.562087230000000e-11 8.070000000000000e-11 -6.230832840000001e-11 PASS
Force 2 (z) -3.391862170000000e-11 -1.001908840000000e-10 8.170000000000000e-11 6.627226230000000e-11 PASS
Force 3 (x) -8.819873050000000e-08 -1.551188191500000e-07 1.350000000000000e-07 6.692008864999999e-08 PASS
Force 3 (y) -8.819872480000000e-08 -1.551188160000000e-07 1.350000000000000e-07 6.692009120000000e-08 PASS
Force 3 (z) 8.798838840000000e-08 1.564001840000000e-07 1.370000000000000e-07 -6.841179560000000e-08 PASS
Force 4 (x) 8.813211510000000e-08 1.549998700000000e-07 1.350000000000000e-07 -6.686775490000000e-08 PASS
Force 4 (y) 8.813212050000000e-08 1.549998800000000e-07 1.350000000000000e-07 -6.686775949999999e-08 PASS
Force 4 (z) -8.792054160000000e-08 -1.562800330000000e-07 1.370000000000000e-07 6.835949140000001e-08 PASS
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