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

Commits > Commit bb161c2d0107cec853e686df3a469ebc444968d7 > Run foss_cmake: [foss2022a-serial, foss-min]

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 -2.657342379100000e+02 -2.657342398500000e+02 4.460000000000000e-06 1.940000004196918e-06 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 6.827684961000000e+01 6.827684844000001e+01 3.660000000000000e-06 1.169999990224824e-06 PASS
Exchange energy -3.092040194000000e+01 -3.092040214000000e+01 4.670000000000000e-07 1.999999952317921e-07 PASS
Correlation energy -2.029059210000000e+00 -2.029059200000000e+00 1.010000000000000e-07 -9.999999939225290e-09 PASS
External energy -2.832155923400000e+02 -2.832155913500000e+02 6.090000000000000e-06 -9.899999895424116e-07 PASS
Eigenvalues sum -3.165071796000000e+01 -3.165072040000000e+01 2.810000000000000e-06 2.439999995829112e-06 PASS
Kinetic energy 1.590366679400000e+02 1.590366681100000e+02 2.940000000000000e-06 -1.699999927495810e-07 PASS
Hubbard energy 1.288599600000000e-01 1.288599800000000e-01 6.439999999999999e-08 -2.000000001722846e-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 9.527915800000000e-01 9.527916900000000e-01 4.760000000000000e-07 -1.099999999976120e-07 PASS
Occupation Ni2 down 3d5 9.462554500000000e-01 9.462559800000000e-01 5.440000000000000e-07 -5.299999999985872e-07 PASS
Force 1 (x) 3.478217280000000e-12 -7.478179150000001e-13 7.210000000000000e-12 4.226035195000000e-12 PASS
Force 1 (y) 3.483676210000000e-12 -7.414391550000001e-13 7.220000000000000e-12 4.225115365000000e-12 PASS
Force 1 (z) -7.479716039999999e-12 8.537045499999999e-12 1.970000000000000e-11 -1.601676154000000e-11 PASS
Force 2 (x) 3.520310050000000e-12 -7.154043949999999e-13 7.230000000000000e-12 4.235714445000000e-12 PASS
Force 2 (y) 3.493979800000000e-12 -7.264058300000000e-13 7.200000000000000e-12 4.220385630000000e-12 PASS
Force 2 (z) -7.548975129999999e-12 8.506197359999998e-12 1.960000000000000e-11 -1.605517249000000e-11 PASS
Force 3 (x) -6.195008000000000e-09 -2.067090960000000e-08 8.790000000000000e-08 1.447590160000000e-08 PASS
Force 3 (y) -6.194997780000000e-09 -2.067091120000000e-08 8.790000000000000e-08 1.447591342000000e-08 PASS
Force 3 (z) 5.268882710000000e-09 1.956765550000000e-08 8.720000000000000e-08 -1.429877279000000e-08 PASS
Force 4 (x) 6.188009470000000e-09 2.067340070000000e-08 8.790000000000000e-08 -1.448539123000000e-08 PASS
Force 4 (y) 6.188020130000000e-09 2.067339620000000e-08 8.790000000000000e-08 -1.448537607000000e-08 PASS
Force 4 (z) -5.253854020000000e-09 -1.957560180000000e-08 8.720000000000000e-08 1.432174778000000e-08 PASS
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