Input 22-berry.02-cubic_Si.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run spack_foss-2022a_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 2.001625582000000e+01 1.752689490000000e+01 8.140000000000001e+00 2.489360919999999e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -2.351915470300000e+02 -2.354480629000000e+02 2.610000000000000e+00 2.565158699999870e-01 PASS
Hartree energy 3.596193506000000e+01 3.596187412000000e+01 4.250000000000000e-02 6.094000000445021e-05 PASS
Exchange energy -1.260203100000000e+01 -1.259799677000000e+01 1.690000000000000e-02 -4.034230000000250e-03 PASS
Correlation energy -1.787885370000000e+00 -1.787730620000000e+00 5.800000000000000e-04 -1.547499999998703e-04 PASS
Kinetic energy 3.036289835000000e+01 3.033206710000000e+01 1.070000000000000e-01 3.083124999999853e-02 PASS
External energy -4.874705600000000e-01 -4.752685400000000e-01 3.100000000000000e-01 -1.220201999999998e-02 PASS
Berry energy 3.181732577600000e+02 3.159416556000000e+02 8.170000000000000e+00 2.231602160000023e+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 -7.824036000000000e+00 -7.832578000000000e+00 7.380000000000000e-02 8.541999999999383e-03 PASS
Eigenvalue 8 -7.463185000000000e+00 -7.471210000000000e+00 7.750000000000000e-02 8.024999999999949e-03 PASS
Eigenvalue 16 -6.978935000000000e+00 -6.987727000000000e+00 6.640000000000000e-02 8.792000000000577e-03 PASS
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