Input 14-silicon_shifts.01-gs.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2022a_cuda_serial

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 3.500000000000000e+01 3.500000000000000e+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 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -7.937909210000000e+00 -7.937909370000000e+00 3.970000000000000e-07 1.599999999157831e-07 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800800000000e+00 3.930000000000000e-06 9.999999939225290e-08 PASS
Eigenvalues sum -2.611669600000000e-01 -2.611670200000000e-01 1.310000000000000e-07 6.000000002392980e-08 PASS
Hartree energy 5.515966800000000e-01 5.515967250000000e-01 1.000000000000000e-07 -4.500000005958071e-08 PASS
Exchange energy -2.035165950000000e+00 -2.035165950000000e+00 1.020000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -3.750742300000000e-01 -3.750742300000000e-01 1.880000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.091241860000000e+00 3.091241890000000e+00 1.550000000000000e-07 -3.000000026176508e-08 PASS
External energy -1.312706870000000e+00 -1.312706960000000e+00 3.000000000000000e-07 9.000000011916143e-08 PASS
k-point 1 (x) 2.500000000000000e-01 2.500000000000000e-01 2.500000000000000e-03 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 2.500000000000000e-03 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 2.500000000000000e-03 0.000000000000000e+00 PASS
Eigenvalue 1 -2.582770000000000e-01 -2.582770000000000e-01 2.580000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue 2 8.546000000000000e-03 8.546000000000000e-03 4.270000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 1.253250000000000e-01 1.253250000000000e-01 6.270000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 5 2.272720000000000e-01 2.272720000000000e-01 1.140000000000000e-05 0.000000000000000e+00 PASS
DOS E Fermi 1.253250000000000e-01 1.253250000000000e-01 6.270000000000000e-07 0.000000000000000e+00 PASS
DOS energy 2 -4.540750000000000e-01 -4.540590000000000e-01 2.270000000000000e-05 -1.600000000001600e-05 PASS
DOS value 2 9.978400000000000e-02 9.979399999999999e-02 4.990000000000000e-05 -9.999999999996123e-06 PASS
DOS energy 442 5.818090000000000e-01 5.817400000000000e-01 7.590000000000000e-05 6.899999999998574e-05 PASS
DOS value 442 7.931300000000000e-01 7.938900000000000e-01 8.460000000000000e-04 -7.599999999999829e-04 PASS
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