Input 22-berry.02-cubic_Si.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_cmake: [foss2022a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
Total k-points 1.000000000000000e+00 1.000000000000000e+00 2.800000000000000e-07 0.000000000000000e+00 PASS
Reduced k-points 1.000000000000000e+00 1.000000000000000e+00 2.800000000000000e-07 0.000000000000000e+00 PASS
Space group 2.270000000000000e+02 2.270000000000000e+02 2.800000000000000e-07 0.000000000000000e+00 PASS
No. of symmetries 2.400000000000000e+01 2.400000000000000e+01 2.800000000000000e-07 0.000000000000000e+00 PASS
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.800000000000000e-07 0.000000000000000e+00 PASS
Total energy 2.013797746000000e+01 1.752689490000000e+01 8.140000000000001e+00 2.611082559999996e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -2.345879717600000e+02 -2.354480629000000e+02 2.610000000000000e+00 8.600911400000086e-01 PASS
Hartree energy 3.598413326000000e+01 3.596187412000000e+01 4.250000000000000e-02 2.225914000000273e-02 PASS
Exchange energy -1.259336863000000e+01 -1.259799677000000e+01 1.690000000000000e-02 4.628139999999448e-03 PASS
Correlation energy -1.787544410000000e+00 -1.787730620000000e+00 5.800000000000000e-04 1.862100000000755e-04 PASS
Kinetic energy 3.029449336000000e+01 3.033206710000000e+01 1.070000000000000e-01 -3.757373999999913e-02 PASS
External energy -6.285180600000000e-01 -4.752685400000000e-01 3.100000000000000e-01 -1.532495200000000e-01 PASS
Berry energy 3.177160583400000e+02 3.159416556000000e+02 8.170000000000000e+00 1.774402740000028e+00 PASS
k-point 1 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -7.808292000000000e+00 -7.832578000000000e+00 7.380000000000000e-02 2.428600000000003e-02 PASS
Eigenvalue 8 -7.445979000000000e+00 -7.471210000000000e+00 7.750000000000000e-02 2.523099999999978e-02 PASS
Eigenvalue 16 -6.971589000000000e+00 -6.987727000000000e+00 6.640000000000000e-02 1.613800000000065e-02 PASS
Compare to other inputs