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

Commits > Commit b7dcc99023940be2b83de00317ffa33e598f3f55 > Run foss_mpi_autotools: [foss2023a-mpi]

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 -2.657342359300000e+02 -2.657342398500000e+02 4.460000000000000e-06 3.919999983281741e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 6.827684791000000e+01 6.827684844000001e+01 3.660000000000000e-06 -5.300000083252598e-07 PASS
Exchange energy -3.092040188000000e+01 -3.092040214000000e+01 4.670000000000000e-07 2.599999966435007e-07 PASS
Correlation energy -2.029059200000000e+00 -2.029059200000000e+00 1.010000000000000e-07 0.000000000000000e+00 PASS
External energy -2.832155893700000e+02 -2.832155913500000e+02 6.090000000000000e-06 1.980000035928242e-06 PASS
Eigenvalues sum -3.165071779000000e+01 -3.165072040000000e+01 2.810000000000000e-06 2.609999995684120e-06 PASS
Kinetic energy 1.590366665900000e+02 1.590366681100000e+02 2.940000000000000e-06 -1.519999983656817e-06 PASS
Hubbard energy 1.288599500000000e-01 1.288599800000000e-01 6.439999999999999e-08 -3.000000001196490e-08 PASS
Total Magnetic Moment -1.000000000000000e-06 -1.000000000000000e-06 1.100000000000000e-06 2.117582368135751e-22 PASS
Local Magnetic Moment (Ni1) 1.793988000000000e+00 1.793989000000000e+00 8.970000000000001e-06 -1.000000000139778e-06 PASS
Local Magnetic Moment (Ni2) -1.793988000000000e+00 -1.793990000000000e+00 8.970000000000001e-06 2.000000000057511e-06 PASS
Local Magnetic Moment (O1) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Local Magnetic Moment (O2) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 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 -2.586286000000000e+00 -2.586286000000000e+00 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -2.499388000000000e+00 -2.499388000000000e+00 1.250000000000000e-05 -4.440892098500626e-16 PASS
Eigenvalue 16 -5.339540000000000e-01 -5.339540000000000e-01 2.670000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 17 -1.870840000000000e-01 -1.870840000000000e-01 9.350000000000000e-06 0.000000000000000e+00 PASS
Occupation Ni2 down 3d4 9.527916800000000e-01 9.527916900000000e-01 4.760000000000000e-07 -9.999999939225290e-09 PASS
Occupation Ni2 down 3d5 9.462556800000000e-01 9.462559800000000e-01 5.440000000000000e-07 -2.999999999531155e-07 PASS
Force 1 (x) -4.973853110000000e-12 -7.478179150000001e-13 7.210000000000000e-12 -4.226035195000000e-12 PASS
Force 1 (y) -4.966554520000000e-12 -7.414391550000001e-13 7.220000000000000e-12 -4.225115365000000e-12 PASS
Force 1 (z) 1.386324000000000e-11 8.537045499999999e-12 1.970000000000000e-11 5.326194500000001e-12 PASS
Force 2 (x) -4.951118840000000e-12 -7.154043949999999e-13 7.230000000000000e-12 -4.235714444999999e-12 PASS
Force 2 (y) -4.946791460000000e-12 -7.264058300000000e-13 7.200000000000000e-12 -4.220385630000000e-12 PASS
Force 2 (z) 1.383485210000000e-11 8.506197359999998e-12 1.960000000000000e-11 5.328654740000002e-12 PASS
Force 3 (x) -6.732676840000000e-08 -2.067090960000000e-08 8.790000000000000e-08 -4.665585880000001e-08 PASS
Force 3 (y) -6.732677430000000e-08 -2.067091120000000e-08 8.790000000000000e-08 -4.665586310000001e-08 PASS
Force 3 (z) 6.585135590000000e-08 1.956765550000000e-08 8.720000000000000e-08 4.628370040000000e-08 PASS
Force 4 (x) 6.733669330000000e-08 2.067340070000000e-08 8.790000000000000e-08 4.666329260000000e-08 PASS
Force 4 (y) 6.733668760000000e-08 2.067339620000000e-08 8.790000000000000e-08 4.666329140000000e-08 PASS
Force 4 (z) -6.587905400000000e-08 -1.957560180000000e-08 8.720000000000000e-08 -4.630345220000000e-08 PASS
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