Input 22-berry.02-cubic_Si.inp

Commits > Commit 61d12a07bb2f18211cbe349e5d87c7e10e0bf297 > Run foss-cmake-zen4: [foss2023a-serial, foss-min]

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 2.001629035000000e+01 1.752689490000000e+01 8.140000000000001e+00 2.489395449999996e+00 PASS
Ion-ion energy -3.143120280000000e+01 -3.143120280000000e+01 1.570000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -2.351911141500000e+02 -2.354480629000000e+02 8.410000000000000e+00 2.569487499999923e-01 PASS
Hartree energy 3.596194781000000e+01 3.596187412000000e+01 1.370000000000000e-01 7.369000000068127e-05 PASS
Exchange energy -1.260203451000000e+01 -1.259799677000000e+01 2.050000000000000e-02 -4.037739999999346e-03 PASS
Correlation energy -1.787885510000000e+00 -1.787730620000000e+00 5.800000000000000e-04 -1.548899999999076e-04 PASS
Kinetic energy 3.036292497000000e+01 3.033206710000000e+01 1.180000000000000e-01 3.085787000000195e-02 PASS
External energy -4.875456000000000e-01 -4.752685400000000e-01 7.510000000000000e-01 -1.227706000000001e-02 PASS
Berry energy 3.181728709700000e+02 3.159416556000000e+02 8.170000000000000e+00 2.231215370000029e+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 -7.824022000000000e+00 -7.832578000000000e+00 2.420000000000000e-01 8.555999999999564e-03 PASS
Eigenvalue 8 -7.463172000000000e+00 -7.471210000000000e+00 2.510000000000000e-01 8.037999999999990e-03 PASS
Eigenvalue 16 -6.978922000000000e+00 -6.987727000000000e+00 2.780000000000000e-01 8.805000000000618e-03 PASS
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