Input 16-sodium_chain_cylinder.01-ground_state.inp

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 1.230000000000000e+02 1.230000000000000e+02 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 1.600000000000000e+01 1.600000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy 2.060797500000000e+00 2.060797500000000e+00 1.030000000000000e-06 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -3.395916780000000e+00 -3.395916780000000e+00 1.700000000000000e-07 4.440892098500626e-16 PASS
Hartree energy -4.526368100000000e+00 -4.526368100000000e+00 2.260000000000000e-06 0.000000000000000e+00 PASS
Exchange energy -2.369910690000000e+00 -2.369910690000000e+00 1.180000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -7.374788400000000e-01 -7.374788400000000e-01 3.690000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 1.692960610000000e+00 1.692960610000000e+00 8.460000000000000e-08 0.000000000000000e+00 PASS
External energy 8.001594239999999e+00 8.001594239999999e+00 4.000000000000000e-07 0.000000000000000e+00 PASS
Compare to other inputs