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

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run intel_mpi_omp_autotools: [intel2022a-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 -2.657342364600000e+02 -2.657342398500000e+02 4.460000000000000e-06 3.390000017589045e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 6.827684726000000e+01 6.827684844000001e+01 3.660000000000000e-06 -1.180000012368509e-06 PASS
Exchange energy -3.092040171000000e+01 -3.092040214000000e+01 4.670000000000000e-07 4.299999964985091e-07 PASS
Correlation energy -2.029059200000000e+00 -2.029059200000000e+00 1.010000000000000e-07 0.000000000000000e+00 PASS
External energy -2.832155882200000e+02 -2.832155913500000e+02 6.090000000000000e-06 3.130000038709113e-06 PASS
Eigenvalues sum -3.165071868000000e+01 -3.165072040000000e+01 2.810000000000000e-06 1.719999996652177e-06 PASS
Kinetic energy 1.590366659300000e+02 1.590366681100000e+02 2.940000000000000e-06 -2.179999995632897e-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) 1.793987000000000e+00 1.793989000000000e+00 8.970000000000001e-06 -2.000000000057511e-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 9.527915900000000e-01 9.527916900000000e-01 4.760000000000000e-07 -9.999999994736442e-08 PASS
Occupation Ni2 down 3d5 9.462556300000000e-01 9.462559800000000e-01 5.440000000000000e-07 -3.499999999823089e-07 PASS
Force 1 (x) -4.177836380000000e-12 -7.478179150000001e-13 7.210000000000000e-12 -3.430018465000000e-12 PASS
Force 1 (y) -4.185251320000000e-12 -7.414391550000001e-13 7.220000000000000e-12 -3.443812165000000e-12 PASS
Force 1 (z) 7.625636240000000e-12 8.537045499999999e-12 1.970000000000000e-11 -9.114092599999989e-13 PASS
Force 2 (x) -4.184128590000000e-12 -7.154043949999999e-13 7.230000000000000e-12 -3.468724195000000e-12 PASS
Force 2 (y) -4.140578240000000e-12 -7.264058300000000e-13 7.200000000000000e-12 -3.414172410000000e-12 PASS
Force 2 (z) 7.577843450000000e-12 8.506197359999998e-12 1.960000000000000e-11 -9.283539099999981e-13 PASS
Force 3 (x) -2.896755920000000e-08 -2.067090960000000e-08 8.790000000000000e-08 -8.296649599999999e-09 PASS
Force 3 (y) -2.896757730000000e-08 -2.067091120000000e-08 8.790000000000000e-08 -8.296666100000003e-09 PASS
Force 3 (z) 2.778183660000000e-08 1.956765550000000e-08 8.720000000000000e-08 8.214181100000003e-09 PASS
Force 4 (x) 2.897592110000000e-08 2.067340070000000e-08 8.790000000000000e-08 8.302520400000001e-09 PASS
Force 4 (y) 2.897590320000000e-08 2.067339620000000e-08 8.790000000000000e-08 8.302507000000000e-09 PASS
Force 4 (z) -2.779704010000000e-08 -1.957560180000000e-08 8.720000000000000e-08 -8.221438300000000e-09 PASS
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