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

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_mpi_opt

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 -2.471481303500000e+02 -2.471481281000000e+02 1.240000000000000e-05 -2.249999994319296e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.641776762000000e+01 4.641776690000000e+01 8.690000000000000e-06 7.199999956242209e-07 PASS
Exchange energy -2.775870316000000e+01 -2.775870298000000e+01 1.390000000000000e-06 -1.800000006824121e-07 PASS
Correlation energy -2.036583830000000e+00 -2.036583820000000e+00 1.210000000000000e-07 -9.999999939225290e-09 PASS
External energy -2.107134460900000e+02 -2.107134514200000e+02 1.160000000000000e-05 5.330000021785963e-06 PASS
Eigenvalues sum -3.352501118000000e+01 -3.352500638000000e+01 7.760000000000000e-06 -4.799999999249849e-06 PASS
Kinetic energy 1.237431098800000e+02 1.237431129600000e+02 7.000000000000000e-06 -3.079999999044958e-06 PASS
Hubbard energy 2.120171100000000e-01 2.120170000000000e-01 1.060000000000000e-05 1.099999999976120e-07 PASS
Total Magnetic Moment -1.000000000000000e-06 6.000000000000000e-06 3.000000000000000e-05 -7.000000000000000e-06 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 8.725043099999999e-01 8.725035000000000e-01 4.360000000000000e-06 8.099999999622298e-07 PASS
Occupation Ni2 down 3d5 8.885772600000000e-01 8.885771099999999e-01 1.030000000000000e-06 1.500000000875801e-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) 5.012210880000000e-11 9.562564400000000e-11 8.070000000000000e-11 -4.550353520000000e-11 PASS
Force 1 (y) 5.012374530000000e-11 9.562141500000000e-11 8.070000000000000e-11 -4.549766970000000e-11 PASS
Force 1 (z) -5.567601530000000e-11 -1.001852000000000e-10 8.170000000000000e-11 4.450918470000001e-11 PASS
Force 2 (x) 5.012143960000000e-11 9.562328420000000e-11 8.070000000000000e-11 -4.550184460000000e-11 PASS
Force 2 (y) 5.011781880000000e-11 9.562087230000000e-11 8.070000000000000e-11 -4.550305350000001e-11 PASS
Force 2 (z) -5.567418290000000e-11 -1.001908840000000e-10 8.170000000000000e-11 4.451670110000000e-11 PASS
Force 3 (x) -4.459425930000000e-08 -1.551188191500000e-07 1.350000000000000e-07 1.105245598500000e-07 PASS
Force 3 (y) -4.459425810000000e-08 -1.551188160000000e-07 1.350000000000000e-07 1.105245579000000e-07 PASS
Force 3 (z) 4.374668700000000e-08 1.564001840000000e-07 1.370000000000000e-07 -1.126534970000000e-07 PASS
Force 4 (x) 4.449401570000000e-08 1.549998700000000e-07 1.350000000000000e-07 -1.105058543000000e-07 PASS
Force 4 (y) 4.449401660000000e-08 1.549998800000000e-07 1.350000000000000e-07 -1.105058634000000e-07 PASS
Force 4 (z) -4.363533680000000e-08 -1.562800330000000e-07 1.370000000000000e-07 1.126446962000000e-07 PASS
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