Input 22-berry.01-cubic_Si_gs.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
Total k-points 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 1.000000000000000e+00 1.000000000000000e+00 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
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.131291353000000e+01 -3.131291354000000e+01 3.150000000000000e-07 9.999997274690031e-09 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -3.578703300000000e-01 -3.578703300000000e-01 2.550000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 2.491431350000000e+00 2.491431350000000e+00 1.250000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -8.250642870000000e+00 -8.250642870000000e+00 4.130000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -1.508385260000000e+00 -1.508385260000000e+00 7.540000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 1.298897594000000e+01 1.298897594000000e+01 8.100000000000000e-08 0.000000000000000e+00 PASS
External energy -5.603089610000000e+00 -5.603089620000000e+00 2.800000000000000e-07 1.000000082740371e-08 PASS
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