Input 22-berry.02-cubic_Si.inp

Commits > Commit f2d849ada5a655d1f6759e4d19e0c812b266e6fc > Run spack_foss-2022a_ppc

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 1.953803309000000e+01 1.752689490000000e+01 8.140000000000001e+00 2.011138189999997e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -2.345881945900000e+02 -2.354480629000000e+02 2.610000000000000e+00 8.598683099999960e-01 PASS
Hartree energy 3.598412120000000e+01 3.596187412000000e+01 4.250000000000000e-02 2.224707999999964e-02 PASS
Exchange energy -1.259336598000000e+01 -1.259799677000000e+01 1.690000000000000e-02 4.630790000000218e-03 PASS
Correlation energy -1.787544310000000e+00 -1.787730620000000e+00 5.800000000000000e-04 1.863100000001339e-04 PASS
Kinetic energy 3.029447162000000e+01 3.033206710000000e+01 1.070000000000000e-01 -3.759548000000024e-02 PASS
External energy -6.284561500000000e-01 -4.752685400000000e-01 3.100000000000000e-01 -1.531876100000000e-01 PASS
Berry energy 3.171163256300000e+02 3.159416556000000e+02 8.170000000000000e+00 1.174670030000016e+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 -7.808299000000000e+00 -7.832578000000000e+00 7.380000000000000e-02 2.427899999999994e-02 PASS
Eigenvalue 8 -7.445987000000000e+00 -7.471210000000000e+00 7.750000000000000e-02 2.522300000000044e-02 PASS
Eigenvalue 16 -6.971595000000000e+00 -6.987727000000000e+00 6.640000000000000e-02 1.613200000000070e-02 PASS
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