Input 14-silicon_shifts.01-gs.inp

Commits > Commit 4b6d45842a438d46c51308ffa6e74b875e60d9e9 > Run foss-omp-full: [foss2023a-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 -7.937909220000000e+00 -7.937909370000000e+00 3.970000000000000e-07 1.499999999765578e-07 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800800000000e+00 3.930000000000000e-06 9.999999939225290e-08 PASS
Eigenvalues sum -2.611669900000000e-01 -2.611670200000000e-01 1.310000000000000e-07 3.000000003972048e-08 PASS
Hartree energy 5.515966700000000e-01 5.515967250000000e-01 1.000000000000000e-07 -5.499999999880600e-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 3.091241850000000e+00 3.091241890000000e+00 1.550000000000000e-07 -4.000000020099037e-08 PASS
External energy -1.312706860000000e+00 -1.312706960000000e+00 3.000000000000000e-07 1.000000000583867e-07 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 -4.540360000000000e-01 -4.541760000000000e-01 1.540000000000000e-04 1.400000000000290e-04 PASS
DOS value 2 9.980700000000001e-02 9.972500000000001e-02 9.020000000000000e-05 8.199999999999874e-05 PASS
DOS energy 442 5.816420000000000e-01 5.822420000000000e-01 6.610000000000000e-04 -6.000000000000449e-04 PASS
DOS value 442 7.948730000000001e-01 7.853145000000000e-01 1.050000000000000e-02 9.558500000000025e-03 PASS
Compare to other inputs