Input 03-sodium_chain.01-ground_state.inp

Commits > Commit 7a2cd2a0801cf0c9aaf759ff5aac90b0fe91b5f6 > Run spack_intel-2023a_serial

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 2.021960140000000e+00 2.021960160000000e+00 1.010000000000000e-06 -1.999999987845058e-08 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -3.455995480000000e+00 -3.455995490000000e+00 1.730000000000000e-07 9.999999939225290e-09 PASS
Hartree energy -4.551474840000000e+00 -4.551474860000000e+00 2.280000000000000e-07 1.999999987845058e-08 PASS
Exchange energy -2.359241900000000e+00 -2.359241890000000e+00 1.180000000000000e-07 -9.999999939225290e-09 PASS
Correlation energy -7.352282600000000e-01 -7.352283300000000e-01 3.680000000000000e-07 7.000000001866624e-08 PASS
Kinetic energy 1.636914540000000e+00 1.636914540000000e+00 8.180000000000000e-08 0.000000000000000e+00 PASS
External energy 8.030990650000000e+00 8.030990720000000e+00 4.020000000000000e-07 -7.000000046275545e-08 PASS
Compare to other inputs