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

Commits > Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e > Run GCI_foss-cmake: [foss2022a-serial, foss-full]

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 -2.471726205100000e+02 -2.471726160000000e+02 1.100000000000000e-05 -4.509999996571423e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 4.643667407000000e+01 4.643667351000000e+01 9.860000000000000e-06 5.600000037020436e-07 PASS
Exchange energy -2.776230723000000e+01 -2.776230672000000e+01 9.680000000000001e-07 -5.099999995650251e-07 PASS
Correlation energy -2.036663320000000e+00 -2.036663360000000e+00 1.020000000000000e-07 3.999999975690116e-08 PASS
External energy -2.107867967100000e+02 -2.107867965600000e+02 1.910000000000000e-05 -1.500000053056283e-07 PASS
Eigenvalues sum -3.353198584000000e+01 -3.353198131000000e+01 1.650000000000000e-05 -4.529999998226231e-06 PASS
Kinetic energy 1.237767604100000e+02 1.237767599200000e+02 9.550000000000000e-06 4.899999908047903e-07 PASS
Hubbard energy 2.120100700000000e-01 2.120170000000000e-01 1.060000000000000e-05 -6.930000000016090e-06 PASS
Total Magnetic Moment 5.000000000000000e-06 6.000000000000000e-06 3.000000000000000e-05 -9.999999999999997e-07 PASS
Local Magnetic Moment (Ni1) 3.349097000000000e+00 3.349096000000000e+00 1.670000000000000e-05 1.000000000139778e-06 PASS
Local Magnetic Moment (Ni2) -3.349097000000000e+00 -3.349096000000000e+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
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 -3.091355000000000e+00 -3.091355000000000e+00 1.550000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -2.961429000000000e+00 -2.961429000000000e+00 1.480000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 16 -4.388940000000000e-01 -4.390400000000000e-01 2.200000000000000e-04 1.459999999999795e-04 PASS
Eigenvalue 17 -1.660720000000000e-01 -1.660720000000000e-01 8.300000000000000e-06 0.000000000000000e+00 PASS
Occupation Ni2 down 3d4 8.726346500000000e-01 8.726350300000000e-01 4.360000000000000e-07 -3.800000000220294e-07 PASS
Occupation Ni2 down 3d5 8.887791600000000e-01 8.887802600000000e-01 4.500000000000000e-06 -1.099999999976120e-06 PASS
Force 1 (x) 7.535403840000000e-11 1.517134210000000e-10 8.399999999999999e-11 -7.635938259999999e-11 PASS
Force 1 (y) 7.535567649999999e-11 1.517193457500000e-10 8.399999999999999e-11 -7.636366925000004e-11 PASS
Force 1 (z) -7.779443740000001e-11 -1.611236180000000e-10 1.350000000000000e-10 8.332918060000001e-11 PASS
Force 2 (x) 7.534839490000000e-11 1.517093850000000e-10 8.399999999999999e-11 -7.636099010000001e-11 PASS
Force 2 (y) 7.535432170000000e-11 1.517133880000000e-10 8.399999999999999e-11 -7.635906630000000e-11 PASS
Force 2 (z) -7.780728520000000e-11 -1.611362100000000e-10 1.350000000000000e-10 8.332892480000002e-11 PASS
Force 3 (x) -7.063310390000001e-08 -1.750619890000000e-07 1.740000000000000e-07 1.044288851000000e-07 PASS
Force 3 (y) -7.063310620000000e-08 -1.750619900000000e-07 1.740000000000000e-07 1.044288838000000e-07 PASS
Force 3 (z) 7.059759530000001e-08 1.763560490000000e-07 1.740000000000000e-07 -1.057584537000000e-07 PASS
Force 4 (x) 7.048240150000000e-08 1.748036956500000e-07 1.740000000000000e-07 -1.043212941500000e-07 PASS
Force 4 (y) 7.048239620000001e-08 1.748036900000000e-07 1.740000000000000e-07 -1.043212938000000e-07 PASS
Force 4 (z) -7.044199360000000e-08 -1.760444970000000e-07 1.740000000000000e-07 1.056025034000000e-07 PASS
Compare to other inputs