Input 29-soc_solids.01-gs.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 1.660000000000000e+02 1.660000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 1.200000000000000e+01 1.200000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.119711367000000e+01 -1.119711367000000e+01 5.600000000000000e-08 0.000000000000000e+00 PASS
Ion-ion energy -1.082953223000000e+01 -1.082953223000000e+01 5.410000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues sum -5.973284200000000e-01 -5.973284200000000e-01 2.990000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 5.947583000000000e-01 5.947583100000000e-01 2.970000000000000e-07 -1.000000005024759e-08 PASS
Exchange energy -2.274638390000000e+00 -2.274638390000000e+00 1.140000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.433873900000000e-01 -4.433874000000000e-01 2.220000000000000e-06 9.999999994736442e-09 PASS
Kinetic energy 3.561985530000000e+00 3.561985530000000e+00 1.780000000000000e-07 0.000000000000000e+00 PASS
External energy -2.019483610000000e+00 -1.912891550000000e+00 1.170000000000000e-01 -1.065920600000001e-01 PASS
Eigenvalue 1 -3.082720000000000e-01 -3.082720000000000e-01 1.540000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -3.082720000000000e-01 -3.082720000000000e-01 1.540000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -1.897950000000000e-01 -1.897950000000000e-01 9.490000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 5 2.023900000000000e-02 2.023900000000000e-02 1.010000000000000e-05 0.000000000000000e+00 PASS
Total Magnetic Moment - x 0.000000000000000e+00 0.000000000000000e+00 5.100000000000000e-05 0.000000000000000e+00 PASS
Total Magnetic Moment - y 0.000000000000000e+00 0.000000000000000e+00 5.100000000000000e-05 0.000000000000000e+00 PASS
Total Magnetic Moment - z 0.000000000000000e+00 0.000000000000000e+00 5.100000000000000e-05 0.000000000000000e+00 PASS
x current sp 1 -1.831102101684490e-03 -1.831102248762410e-03 1.620000000000000e-10 1.470779201553918e-10 PASS
x current sp 2 -2.156037640895460e-03 -2.156037824733380e-03 2.020000000000000e-10 1.838379201472840e-10 PASS
x current sp 3 3.368704043504080e-05 3.368726108602600e-05 2.430000000000000e-10 -2.206509852015572e-10 PASS
x current sp 4 2.123706462551330e-05 2.123700053732240e-05 7.050000000000000e-11 6.408819090044228e-11 PASS
z Force Local -1.912407420000000e-01 -1.912407500000000e-01 9.559999999999999e-09 7.999999995789153e-09 PASS
z Force NL -4.172590390000000e-02 -1.902631500000000e-02 2.500000000000000e-02 -2.269958890000000e-02 PASS
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