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

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_cuda_mpi_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 -2.471481327200000e+02 -2.471481281000000e+02 1.110000000000000e-05 -4.619999998567437e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.641776976000000e+01 4.641776690000000e+01 7.890000000000001e-06 2.859999995052931e-06 PASS
Exchange energy -2.775870332000000e+01 -2.775870298000000e+01 1.390000000000000e-06 -3.399999997100167e-07 PASS
Correlation energy -2.036583830000000e+00 -2.036583820000000e+00 1.020000000000000e-07 -9.999999939225290e-09 PASS
External energy -2.107134506100000e+02 -2.107134514200000e+02 1.160000000000000e-05 8.100000172817090e-07 PASS
Eigenvalues sum -3.352501115000000e+01 -3.352500638000000e+01 7.760000000000000e-06 -4.769999996767638e-06 PASS
Kinetic energy 1.237431124300000e+02 1.237431129600000e+02 7.000000000000000e-06 -5.300000083252598e-07 PASS
Hubbard energy 2.120171600000000e-01 2.120170000000000e-01 1.060000000000000e-05 1.599999999990498e-07 PASS
Total Magnetic Moment 5.000000000000000e-06 6.000000000000000e-06 3.000000000000000e-05 -9.999999999999997e-07 PASS
Local Magnetic Moment (Ni1) 3.349432000000000e+00 3.349431000000000e+00 1.670000000000000e-05 1.000000000139778e-06 PASS
Local Magnetic Moment (Ni2) -3.349431000000000e+00 -3.349430000000000e+00 1.670000000000000e-05 -1.000000000139778e-06 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 8.725039800000000e-01 8.725035000000000e-01 4.360000000000000e-06 4.799999999693938e-07 PASS
Occupation Ni2 down 3d5 8.885769200000000e-01 8.885771099999999e-01 1.030000000000000e-06 -1.899999999555035e-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 -2.961123000000000e+00 -2.961122000000000e+00 1.480000000000000e-05 -1.000000000139778e-06 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) 8.203948860000000e-11 9.562564400000000e-11 8.070000000000000e-11 -1.358615540000000e-11 PASS
Force 1 (y) 8.203256210000000e-11 9.562141500000000e-11 8.070000000000000e-11 -1.358885290000000e-11 PASS
Force 1 (z) -9.982935370000000e-11 -1.001852000000000e-10 8.170000000000000e-11 3.558463000000087e-13 PASS
Force 2 (x) 8.201619690000000e-11 9.562328420000000e-11 8.070000000000000e-11 -1.360708730000000e-11 PASS
Force 2 (y) 8.201399280000000e-11 9.562087230000000e-11 8.070000000000000e-11 -1.360687950000000e-11 PASS
Force 2 (z) -9.980410220000000e-11 -1.001908840000000e-10 8.170000000000000e-11 3.867817999999951e-13 PASS
Force 3 (x) -1.382278360000000e-07 -1.551188191500000e-07 1.220000000000000e-07 1.689098314999999e-08 PASS
Force 3 (y) -1.382278320000000e-07 -1.551188160000000e-07 1.220000000000000e-07 1.689098399999998e-08 PASS
Force 3 (z) 1.378881070000000e-07 1.564001835000000e-07 1.240000000000000e-07 -1.851207650000001e-08 PASS
Force 4 (x) 1.380637800000000e-07 1.549998700000000e-07 1.220000000000000e-07 -1.693609000000000e-08 PASS
Force 4 (y) 1.380637860000000e-07 1.549998758000000e-07 1.220000000000000e-07 -1.693608979999998e-08 PASS
Force 4 (z) -1.376884740000000e-07 -1.562800330000000e-07 1.240000000000000e-07 1.859155900000000e-08 PASS
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