Input 14-silicon_shifts.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_serial_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 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 -7.937909250000000e+00 -7.937909370000000e+00 3.970000000000000e-07 1.200000001588819e-07 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800800000000e+00 3.930000000000000e-06 9.999999939225290e-08 PASS
Eigenvalues sum -2.611669700000000e-01 -2.611670200000000e-01 1.310000000000000e-07 5.000000002919336e-08 PASS
Hartree energy 5.515967200000000e-01 5.515967250000000e-01 1.000000000000000e-07 -4.999999969612645e-09 PASS
Exchange energy -2.035165960000000e+00 -2.035165950000000e+00 1.020000000000000e-07 -9.999999939225290e-09 PASS
Correlation energy -3.750742300000000e-01 -3.750742300000000e-01 1.880000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.091241910000000e+00 3.091241890000000e+00 1.550000000000000e-07 1.999999987845058e-08 PASS
External energy -1.312706960000000e+00 -1.312706960000000e+00 3.000000000000000e-07 0.000000000000000e+00 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 -4.540450000000000e-01 -4.540590000000000e-01 2.270000000000000e-05 1.400000000001400e-05 PASS
DOS value 2 9.980200000000000e-02 9.979399999999999e-02 4.990000000000000e-05 8.000000000008001e-06 PASS
DOS energy 442 5.816810000000000e-01 5.817400000000000e-01 7.590000000000000e-05 -5.900000000003125e-05 PASS
DOS value 442 7.944760000000000e-01 7.938900000000000e-01 8.460000000000000e-04 5.859999999999754e-04 PASS
Compare to other inputs