Input 26-Na.01-gs.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run cmake_foss_2022a_full_mpi

Matches

Name Value Reference Precision Difference Status
Total k-points 2.700000000000000e+01 2.700000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 2.700000000000000e+01 2.700000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.210000000000000e+02 2.210000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 4.800000000000000e+01 4.800000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.201662300000000e-01 -2.201658700000000e-01 1.000000000000000e-04 -3.599999999770453e-07 PASS
Ion-ion energy -1.750122200000000e-01 -1.750122200000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -8.147727000000000e-02 -8.147685000000000e-02 1.000000000000000e-04 -4.200000000009751e-07 PASS
Hartree energy 6.905200000000000e-04 6.905400000000000e-04 1.000000000000000e-04 -1.999999999998964e-08 PASS
Exchange energy -9.482235000000000e-02 -9.482220000000000e-02 1.000000000000000e-04 -1.500000000043133e-07 PASS
Correlation energy -2.886216000000000e-02 -2.886214000000000e-02 1.000000000000000e-04 -1.999999999988122e-08 PASS
Kinetic energy 5.851186000000000e-02 5.850904000000000e-02 1.000000000000000e-04 2.820000000000600e-06 PASS
External energy 1.932812000000000e-02 1.933110000000000e-02 1.000000000000000e-04 -2.979999999999650e-06 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 -1.303190000000000e-01 -1.303180000000000e-01 1.000000000000000e-04 -1.000000000001000e-06 PASS
k-point 2 (x) 3.333330000000000e-01 3.333330000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 2 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 2 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -9.558800000000001e-02 -9.558800000000001e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 3 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 3 (y) 3.333330000000000e-01 3.333330000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 3 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -9.558800000000001e-02 -9.558800000000001e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
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