Input 22-berry.02-cubic_Si.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run intel_mpi_autotools: [intel2023a-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 2.001620521000000e+01 1.752689490000000e+01 8.140000000000001e+00 2.489310309999997e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -2.351912037400000e+02 -2.354480629000000e+02 2.610000000000000e+00 2.568591600000047e-01 PASS
Hartree energy 3.596194774000000e+01 3.596187412000000e+01 4.250000000000000e-02 7.362000000199487e-05 PASS
Exchange energy -1.260203444000000e+01 -1.259799677000000e+01 1.690000000000000e-02 -4.037670000000659e-03 PASS
Correlation energy -1.787885510000000e+00 -1.787730620000000e+00 5.800000000000000e-04 -1.548899999999076e-04 PASS
Kinetic energy 3.036292509000000e+01 3.033206710000000e+01 1.070000000000000e-01 3.085799000000122e-02 PASS
External energy -4.875453100000000e-01 -4.752685400000000e-01 3.100000000000000e-01 -1.227676999999999e-02 PASS
Berry energy 3.181728753600000e+02 3.159416556000000e+02 8.170000000000000e+00 2.231219759999988e+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 -7.824025000000000e+00 -7.832578000000000e+00 7.380000000000000e-02 8.553000000000033e-03 PASS
Eigenvalue 8 -7.463175000000000e+00 -7.471210000000000e+00 7.750000000000000e-02 8.035000000000458e-03 PASS
Eigenvalue 16 -6.978925000000000e+00 -6.987727000000000e+00 6.640000000000000e-02 8.802000000000199e-03 PASS
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