Input 03-sodium_chain.01-ground_state.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
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 2.021960160000000e+00 2.021960160000000e+00 1.010000000000000e-06 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -3.455995570000000e+00 -3.455995490000000e+00 1.730000000000000e-07 -7.999999995789153e-08 PASS
Hartree energy -4.551474960000000e+00 -4.551474860000000e+00 2.280000000000000e-07 -1.000000002804313e-07 PASS
Exchange energy -2.359241850000000e+00 -2.359241890000000e+00 1.180000000000000e-07 3.999999975690116e-08 PASS
Correlation energy -7.352282500000000e-01 -7.352283300000000e-01 3.680000000000000e-07 7.999999995789153e-08 PASS
Kinetic energy 1.636914560000000e+00 1.636914540000000e+00 8.180000000000000e-08 1.999999987845058e-08 PASS
External energy 8.030990620000001e+00 8.030990720000000e+00 4.020000000000000e-07 -9.999999939225290e-08 PASS
Compare to other inputs