Input 06-h2o_pol_lr.01_gs.inp

Commits > Commit ad9fcbdd35c8d08e16e213263c476bba0afb770b > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Space group 2.500000000000000e+01 2.500000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
No. of symmetries 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.720893825000000e+01 -1.720893825000000e+01 8.600000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue 1 -9.079790000000000e-01 -9.079790000000000e-01 4.540000000000000e-05 0.000000000000000e+00 PASS
Dipole x -1.812550000000000e-15 -1.355400000000000e-15 5.000000000000000e-15 -4.571499999999999e-16 PASS
Dipole y 7.648090000000000e-01 7.648090000000000e-01 3.820000000000000e-05 0.000000000000000e+00 PASS
Dipole z 2.079220000000000e-15 1.292680000000000e-14 2.300000000000000e-14 -1.084758000000000e-14 PASS
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