Input 27-Ar.01-gs.inp

Commits > Commit 7368b0b20aad13e0ecfc3e36ba5b1a9f5c3d54b1 > Run spack_foss-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
Total k-points 8.000000000000000e+00 8.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Reduced k-points 8.000000000000000e+00 8.000000000000000e+00 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 -2.384521606000000e+01 -2.384521606000000e+01 1.190000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -8.465626719999999e+00 -8.465626719999999e+00 4.230000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -4.105399950000000e+00 -4.105399950000000e+00 2.050000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.252936173000000e+01 1.252936173000000e+01 6.260000000000000e-08 0.000000000000000e+00 PASS
Exchange energy -3.592369080000000e+00 -3.592369080000000e+00 1.800000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -4.525359200000000e-01 -4.525359200000000e-01 2.260000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.819652461000000e+01 1.819652461000000e+01 9.099999999999999e-08 0.000000000000000e+00 PASS
External energy -4.206057068000000e+01 -4.206057068000000e+01 2.100000000000000e-07 0.000000000000000e+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 -1.157489000000000e+00 -1.157489000000000e+00 5.790000000000000e-06 0.000000000000000e+00 PASS
k-point 2 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 2 (y) 5.000000000000000e-01 5.000000000000000e-01 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 -1.157488000000000e+00 -1.157488000000000e+00 5.790000000000000e-06 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) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 3 (z) 5.000000000000000e-01 5.000000000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -1.157488000000000e+00 -1.157488000000000e+00 5.790000000000000e-06 0.000000000000000e+00 PASS
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