Input 06-h2o_pol_lr.01_gs.inp

Commits > Commit 6099f031302cffa2938f492784ba2f7b55faffa3 > Run foss_ppc_autotools: [foss2022a-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 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 5.469040000000000e-13 -1.425740000000000e-13 7.580000000000000e-13 6.894780000000001e-13 PASS
Dipole y 7.648090000000000e-01 7.648090000000000e-01 3.820000000000000e-05 0.000000000000000e+00 PASS
Dipole z 6.527870000000000e-15 1.843460000000000e-14 6.900000000000000e-14 -1.190673000000000e-14 PASS
Compare to other inputs