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

Commits > Commit e7de9bbf531ff65a0d18444fdbe173713a455724 > Run foss-cmake-zen4: [foss2023a-mpi, foss-min-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 -2.657328986400000e+02 -2.657328987200000e+02 1.330000000000000e-07 8.000000661922968e-08 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 6.828467744000000e+01 6.828467787000000e+01 4.730000000000000e-07 -4.300000000512227e-07 PASS
Exchange energy -3.092393190000000e+01 -3.092393220000000e+01 1.550000000000000e-06 2.999999999531155e-07 PASS
Correlation energy -2.028813950000000e+00 -2.028813910000000e+00 4.400000000000000e-08 -4.000000020099037e-08 PASS
External energy -2.832310682500000e+02 -2.832310696200000e+02 1.510000000000000e-06 1.369999949929479e-06 PASS
Eigenvalues sum -3.164110592000000e+01 -3.164110556000000e+01 3.910000000000000e-07 -3.600000013648241e-07 PASS
Kinetic energy 1.590474843000000e+02 1.590474856000000e+02 1.430000000000000e-06 -1.300000008086499e-06 PASS
Hubbard energy 1.301136700000000e-01 1.301135900000000e-01 8.799999999999999e-08 7.999999998564711e-08 PASS
Total Magnetic Moment 0.000000000000000e+00 0.000000000000000e+00 1.100000000000000e-06 0.000000000000000e+00 PASS
Local Magnetic Moment (Ni1) 1.810932000000000e+00 1.810932000000000e+00 9.050000000000000e-06 -2.220446049250313e-16 PASS
Local Magnetic Moment (Ni2) -1.810931000000000e+00 -1.810932000000000e+00 9.050000000000000e-06 1.000000000139778e-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 -2.586807000000000e+00 -2.586807000000000e+00 1.290000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 8 -2.498924000000000e+00 -2.498924000000000e+00 1.250000000000000e-05 -4.440892098500626e-16 PASS
Eigenvalue 16 -5.335190000000000e-01 -5.335190000000000e-01 2.670000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 17 -1.869320000000000e-01 -1.869320000000000e-01 9.350000000000000e-08 0.000000000000000e+00 PASS
Occupation Ni2 down 3d4 9.308780700000000e-01 9.308780200000000e-01 4.650000000000000e-07 5.000000002919336e-08 PASS
Occupation Ni2 down 3d5 9.511098100000001e-01 9.511096800000000e-01 4.760000000000000e-07 1.300000000981072e-07 PASS
Stress (11) 7.074601897000000e-02 7.074603787000000e-02 2.080000000000000e-08 -1.889999999560299e-08 PASS
Stress (22) 7.074601897000000e-02 7.074603787000000e-02 2.080000000000000e-08 -1.889999999560299e-08 PASS
Stress (33) 7.074601897000000e-02 7.074603787000000e-02 2.080000000000000e-08 -1.889999999560299e-08 PASS
Stress (12) 2.374747771000000e-04 2.374627141000000e-04 1.330000000000000e-08 1.206299999999142e-08 PASS
Stress (21) 2.374747771000000e-04 2.374627141000000e-04 1.330000000000000e-08 1.206299999999142e-08 PASS
Stress (23) -2.374747771000000e-04 -2.374627141000000e-04 1.330000000000000e-08 -1.206299999999142e-08 PASS
Stress (32) -2.374747771000000e-04 -2.374627141000000e-04 1.330000000000000e-08 -1.206299999999142e-08 PASS
Stress (31) -2.374747771000000e-04 -2.374627141000000e-04 1.330000000000000e-08 -1.206299999999142e-08 PASS
Stress (13) -2.374747771000000e-04 -2.374627141000000e-04 1.330000000000000e-08 -1.206299999999142e-08 PASS
Pressure (H/b^3) -7.074601899999999e-02 -7.074603790000000e-02 2.080000000000000e-08 1.890000000948078e-08 PASS
Pressure (GPa) -2.081420497720000e+03 -2.081421053755000e+03 6.120000000000000e-04 5.560349995903380e-04 PASS
Hubbard Stress (11) -8.138791469000000e-04 -8.138791126000001e-04 3.770000000000000e-11 -3.429999990631205e-11 PASS
Hubbard Stress (22) -8.138791469000000e-04 -8.138791126000001e-04 3.770000000000000e-11 -3.429999990631205e-11 PASS
Hubbard Stress (33) -8.138791469000000e-04 -8.138791126000001e-04 3.770000000000000e-11 -3.429999990631205e-11 PASS
Force 1 (x) 5.253356250000000e-13 4.435340897500000e-12 4.320000000000000e-12 -3.910005272500000e-12 PASS
Force 1 (y) 5.273015920000000e-13 4.431355508500000e-12 4.320000000000000e-12 -3.904053916499999e-12 PASS
Force 1 (z) -2.826210300000000e-12 -5.577901800000000e-12 4.320000000000000e-12 2.751691500000000e-12 PASS
Force 2 (x) 5.468036300000000e-13 4.417445579000000e-12 4.320000000000000e-12 -3.870641948999999e-12 PASS
Force 2 (y) 5.484038030000000e-13 4.421865360000000e-12 4.320000000000000e-12 -3.873461557000000e-12 PASS
Force 2 (z) -2.849419920000000e-12 -5.601915779999999e-12 4.320000000000000e-12 2.752495860000000e-12 PASS
Force 3 (x) -6.465915210000000e-08 -5.598745555000001e-08 9.549999999999999e-09 -8.671696549999995e-09 PASS
Force 3 (y) -6.465915540000000e-08 -5.598746120000000e-08 9.549999999999999e-09 -8.671694199999998e-09 PASS
Force 3 (z) 6.444869250000001e-08 5.652407419999999e-08 9.549999999999999e-09 7.924618300000015e-09 PASS
Force 4 (x) 6.465807999999999e-08 5.597858709999999e-08 9.549999999999999e-09 8.679492900000001e-09 PASS
Force 4 (y) 6.465807970000000e-08 5.597857880000000e-08 9.549999999999999e-09 8.679500899999997e-09 PASS
Force 4 (z) -6.444301690000000e-08 -5.651282300000000e-08 9.549999999999999e-09 -7.930193900000006e-09 PASS
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