Input 03-sodium_chain.03-ground_state_disp.inp

Commits > Commit ad9fcbdd35c8d08e16e213263c476bba0afb770b > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
Space group 1.230000000000000e+02 1.230000000000000e+02 6.050000000000000e-06 0.000000000000000e+00 PASS
No. of symmetries 1.600000000000000e+01 1.600000000000000e+01 6.050000000000000e-06 0.000000000000000e+00 PASS
Total energy 2.021960200000000e+00 2.021960180000000e+00 1.010000000000000e-07 1.999999987845058e-08 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -3.455994390000000e+00 -3.455994370000000e+00 1.730000000000000e-07 -1.999999987845058e-08 PASS
Hartree energy -4.551473620000000e+00 -4.551473590000000e+00 2.280000000000000e-07 -3.000000070585429e-08 PASS
Exchange energy -2.359242430000000e+00 -2.359242440000000e+00 1.180000000000000e-07 9.999999939225290e-09 PASS
Correlation energy -7.352283600000000e-01 -7.352282600000000e-01 3.680000000000000e-07 -1.000000000583867e-07 PASS
Kinetic energy 1.636914330000000e+00 1.636914310000000e+00 8.180000000000000e-08 1.999999987845058e-08 PASS
External energy 8.030990960000000e+00 8.030990610000000e+00 4.020000000000000e-07 3.500000005374204e-07 PASS
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