Input 15-bandstructure.01-gs.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_mpi_min

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 6.400000000000000e+01 6.400000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 6.400000000000000e+01 6.400000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.270000000000000e+02 2.270000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 2.400000000000000e+01 2.400000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -7.928276860000000e+00 -7.928276960000000e+00 3.960000000000000e-07 9.999999939225290e-08 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800800000000e+00 3.930000000000000e-06 9.999999939225290e-08 PASS
Eigenvalues sum -2.534950200000000e-01 -2.534950200000000e-01 1.270000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 5.493938200000000e-01 5.493938200000000e-01 2.750000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.034442140000000e+00 -2.034442140000000e+00 1.020000000000000e-07 4.440892098500626e-16 PASS
Correlation energy -3.750283100000000e-01 -3.750284700000000e-01 1.880000000000000e-07 1.600000000268054e-07 PASS
Kinetic energy 3.079965610000000e+00 3.079965610000000e+00 1.540000000000000e-07 0.000000000000000e+00 PASS
External energy -1.290365160000000e+00 -1.290365160000000e+00 1.290000000000000e-14 0.000000000000000e+00 PASS
DOS E Fermi 1.546220000000000e-01 1.546220000000000e-01 7.730000000000001e-06 0.000000000000000e+00 PASS
DOS energy 2 -3.978050000000000e-01 -3.978090000000000e-01 1.990000000000000e-05 4.000000000004000e-06 PASS
DOS value 2 1.214320000000000e-01 1.214310000000000e-01 6.070000000000000e-06 1.000000000001000e-06 PASS
DOS energy 442 1.867270000000000e-01 1.867270000000000e-01 9.340000000000000e-06 0.000000000000000e+00 PASS
DOS value 442 6.672439999999999e-01 6.672360000000001e-01 3.340000000000000e-05 7.999999999896978e-06 PASS
Angle alpha 6.000000000000000e+01 6.000000000000000e+01 6.000000000000000e-01 0.000000000000000e+00 PASS
Angle beta 6.000000000000000e+01 6.000000000000000e+01 6.000000000000000e-01 0.000000000000000e+00 PASS
Angle gamma 6.000000000000000e+01 6.000000000000000e+01 6.000000000000000e-01 0.000000000000000e+00 PASS
PDOS energy 1 tot 7.511700000000000e-02 7.511600000000000e-02 3.760000000000000e-05 1.000000000001000e-06 PASS
PDOS energy 1 py 2.503900000000000e-02 2.503900000000000e-02 1.250000000000000e-05 0.000000000000000e+00 PASS
PDOS energy 1 pz 2.503900000000000e-02 2.503900000000000e-02 1.250000000000000e-05 0.000000000000000e+00 PASS
PDOS energy 1 px 2.503900000000000e-02 2.503900000000000e-02 1.250000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 1 -2.873190000000000e-01 -2.873230000000000e-01 1.440000000000000e-05 4.000000000004000e-06 PASS
Eigenvalue 4 1.546220000000000e-01 1.546220000000000e-01 7.730000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue 1 -2.574430000000000e-01 -2.574460000000000e-01 1.290000000000000e-05 3.000000000030756e-06 PASS
Eigenvalue 4 1.264270000000000e-01 1.264270000000000e-01 6.320000000000000e-06 0.000000000000000e+00 PASS
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