Input 22-berry.02-cubic_Si.inp

Commits > Commit 3c5618978387ff506850febf67c434621a2adfa2 > Run foss-serial-full: [foss2023a-serial]

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 2.001621802000000e+01 1.752689490000000e+01 8.140000000000001e+00 2.489323119999998e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -2.351911952100000e+02 -2.354480629000000e+02 8.410000000000000e+00 2.568676900000071e-01 PASS
Hartree energy 3.596194786000000e+01 3.596187412000000e+01 1.370000000000000e-01 7.374000000481828e-05 PASS
Exchange energy -1.260203439000000e+01 -1.259799677000000e+01 2.050000000000000e-02 -4.037620000000075e-03 PASS
Correlation energy -1.787885510000000e+00 -1.787730620000000e+00 5.800000000000000e-04 -1.548899999999076e-04 PASS
Kinetic energy 3.036292475000000e+01 3.033206710000000e+01 1.180000000000000e-01 3.085765000000151e-02 PASS
External energy -4.875434800000000e-01 -4.752685400000000e-01 7.510000000000000e-01 -1.227493999999996e-02 PASS
Berry energy 3.181728797800000e+02 3.159416556000000e+02 8.170000000000000e+00 2.231224180000027e+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 -7.824024000000000e+00 -7.832578000000000e+00 2.420000000000000e-01 8.554000000000173e-03 PASS
Eigenvalue 8 -7.463174000000000e+00 -7.471210000000000e+00 2.510000000000000e-01 8.035999999999710e-03 PASS
Eigenvalue 16 -6.978925000000000e+00 -6.987727000000000e+00 2.780000000000000e-01 8.802000000000199e-03 PASS
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