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

Commits > Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-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 -2.657328988100000e+02 -2.657328987200000e+02 1.330000000000000e-07 -9.000001455206075e-08 PASS
Ion-ion energy -1.770098719300000e+02 -1.770098719300000e+02 8.850000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 6.828467830000000e+01 6.828467787000000e+01 4.730000000000000e-07 4.300000000512227e-07 PASS
Exchange energy -3.092393252000000e+01 -3.092393220000000e+01 1.550000000000000e-06 -3.200000016079230e-07 PASS
Correlation energy -2.028813870000000e+00 -2.028813910000000e+00 4.400000000000000e-08 3.999999975690116e-08 PASS
External energy -2.832310709900000e+02 -2.832310696200000e+02 1.510000000000000e-06 -1.370000006772898e-06 PASS
Eigenvalues sum -3.164110521000000e+01 -3.164110556000000e+01 3.910000000000000e-07 3.500000005374204e-07 PASS
Kinetic energy 1.590474869000000e+02 1.590474856000000e+02 1.430000000000000e-06 1.299999979664790e-06 PASS
Hubbard energy 1.301135100000000e-01 1.301135900000000e-01 8.799999999999999e-08 -8.000000001340268e-08 PASS
Total Magnetic Moment -1.000000000000000e-06 0.000000000000000e+00 1.100000000000000e-06 -1.000000000000000e-06 PASS
Local Magnetic Moment (Ni1) 1.810932000000000e+00 1.810932000000000e+00 9.050000000000000e-06 -2.220446049250313e-16 PASS
Local Magnetic Moment (Ni2) -1.810933000000000e+00 -1.810932000000000e+00 9.050000000000000e-06 -9.999999996956888e-07 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 9.308779700000001e-01 9.308777000000000e-01 4.650000000000000e-06 2.700000000244174e-07 PASS
Occupation Ni2 down 3d5 9.511095400000000e-01 9.511090600000000e-01 8.470000000000000e-07 4.800000000804161e-07 PASS
Force 1 (x) 0.000000000000000e+00 0.000000000000000e+00 9.999999999999999e-21 0.000000000000000e+00 PASS
Force 1 (y) 0.000000000000000e+00 0.000000000000000e+00 9.999999999999999e-21 0.000000000000000e+00 PASS
Force 1 (z) 0.000000000000000e+00 0.000000000000000e+00 9.999999999999999e-21 0.000000000000000e+00 PASS
Force 2 (x) 0.000000000000000e+00 0.000000000000000e+00 9.999999999999999e-21 0.000000000000000e+00 PASS
Force 2 (y) 0.000000000000000e+00 0.000000000000000e+00 9.999999999999999e-21 0.000000000000000e+00 PASS
Force 2 (z) 0.000000000000000e+00 0.000000000000000e+00 9.999999999999999e-21 0.000000000000000e+00 PASS
Force 3 (x) 0.000000000000000e+00 -5.045465870000000e-08 8.340000000000001e-08 5.045465870000000e-08 PASS
Force 3 (y) 0.000000000000000e+00 -5.045467175000000e-08 8.340000000000001e-08 5.045467175000000e-08 PASS
Force 3 (z) 0.000000000000000e+00 4.951968255000000e-08 8.340000000000001e-08 -4.951968255000000e-08 PASS
Force 4 (x) 0.000000000000000e+00 5.041273080000000e-08 8.340000000000001e-08 -5.041273080000000e-08 PASS
Force 4 (y) 0.000000000000000e+00 5.041271820000000e-08 8.340000000000001e-08 -5.041271820000000e-08 PASS
Force 4 (z) 0.000000000000000e+00 -4.948133430000000e-08 8.340000000000001e-08 4.948133430000000e-08 PASS
Stress (11) 7.074605677000000e-02 7.074603787000000e-02 2.080000000000000e-08 1.889999999560299e-08 PASS
Stress (22) 7.074605677000000e-02 7.074603787000000e-02 2.080000000000000e-08 1.889999999560299e-08 PASS
Stress (33) 7.074605677000000e-02 7.074603787000000e-02 2.080000000000000e-08 1.889999999560299e-08 PASS
Stress (12) 2.374506508000000e-04 2.374627141000000e-04 1.330000000000000e-08 -1.206330000000648e-08 PASS
Stress (21) 2.374506508000000e-04 2.374627141000000e-04 1.330000000000000e-08 -1.206330000000648e-08 PASS
Stress (23) -2.374506508000000e-04 -2.374627141000000e-04 1.330000000000000e-08 1.206330000000648e-08 PASS
Stress (32) -2.374506508000000e-04 -2.374627141000000e-04 1.330000000000000e-08 1.206330000000648e-08 PASS
Stress (31) -2.374506508000000e-04 -2.374627141000000e-04 1.330000000000000e-08 1.206330000000648e-08 PASS
Stress (13) -2.374506508000000e-04 -2.374627141000000e-04 1.330000000000000e-08 1.206330000000648e-08 PASS
Pressure (H/b^3) -7.074605680000000e-02 -7.074603790000000e-02 2.080000000000000e-08 -1.889999999560299e-08 PASS
Pressure (GPa) -2.081421609800000e+03 -2.081421053755000e+03 6.120000000000000e-04 -5.560450003940787e-04 PASS
Hubbard Stress (11) -8.138790784000000e-04 -8.138791126000001e-04 3.770000000000000e-11 3.420000003681589e-11 PASS
Hubbard Stress (22) -8.138790784000000e-04 -8.138791126000001e-04 3.770000000000000e-11 3.420000003681589e-11 PASS
Hubbard Stress (33) -8.138790784000000e-04 -8.138791126000001e-04 3.770000000000000e-11 3.420000003681589e-11 PASS
Compare to other inputs