Input 22-berry.02-cubic_Si.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_intel-2022a_serial_omp

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 1.501710073000000e+01 1.752689490000000e+01 8.140000000000001e+00 -2.509794170000003e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -2.351758443300000e+02 -2.354480629000000e+02 2.610000000000000e+00 2.722185700000068e-01 PASS
Hartree energy 3.596863865000000e+01 3.596187412000000e+01 4.250000000000000e-02 6.764530000005209e-03 PASS
Exchange energy -1.259958554000000e+01 -1.259799677000000e+01 1.690000000000000e-02 -1.588769999999684e-03 PASS
Correlation energy -1.787785220000000e+00 -1.787730620000000e+00 5.800000000000000e-04 -5.459999999990472e-05 PASS
Kinetic energy 3.034118064000000e+01 3.033206710000000e+01 1.070000000000000e-01 9.113540000001308e-03 PASS
External energy -5.242815300000000e-01 -4.752685400000000e-01 3.100000000000000e-01 -4.901298999999998e-02 PASS
Berry energy 3.131657875000000e+02 3.159416556000000e+02 8.170000000000000e+00 -2.775868099999968e+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 -7.824276000000000e+00 -7.832578000000000e+00 7.380000000000000e-02 8.301999999999587e-03 PASS
Eigenvalue 8 -7.463124000000000e+00 -7.471210000000000e+00 7.750000000000000e-02 8.086000000000482e-03 PASS
Eigenvalue 16 -6.981462000000000e+00 -6.987727000000000e+00 6.640000000000000e-02 6.265000000000853e-03 PASS
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