Input 02-h2o_pol_lr.02_h2o_dyn_pol.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_mpi_min

Matches

Name Value Reference Precision Difference Status
Polarizability XX w=0.0 1.525078100000000e+01 1.525078600000000e+01 7.630000000000000e-06 -4.999999999810711e-06 PASS
Polarizability YY w=0.0 1.233362800000000e+01 1.233363000000000e+01 6.170000000000000e-05 -2.000000000279556e-06 PASS
Polarizability ZZ w=0.0 2.315988200000000e+01 2.315988000000000e+01 1.160000000000000e-04 1.999999998503199e-06 PASS
Polarizability XX w=0.1 1.594662900000000e+01 1.594663100000000e+01 7.970000000000000e-06 -2.000000000279556e-06 PASS
Polarizability YY w=0.1 1.285750000000000e+01 1.285750000000000e+01 6.430000000000000e-04 0.000000000000000e+00 PASS
Polarizability ZZ w=0.1 2.978998600000000e+01 2.978999400000000e+01 1.490000000000000e-05 -8.000000001118224e-06 PASS
Born charge O XX w=0.0 -1.514420000000000e-01 -1.514440000000000e-01 7.570000000000000e-06 2.000000000002000e-06 PASS
Born charge O YY w=0.0 -3.496020000000000e-01 -3.496040000000000e-01 1.750000000000000e-05 2.000000000002000e-06 PASS
Born charge O ZZ w=0.0 -3.217200000000000e-02 -3.217000000000000e-02 1.610000000000000e-04 -2.000000000002000e-06 PASS
Born charge diff w=0.0 8.805000000000000e-03 8.803999999999999e-03 4.400000000000000e-05 1.000000000001000e-06 PASS
Born charge O XX w=0.1 -1.968670000000000e-01 -1.968670000000000e-01 9.840000000000001e-06 0.000000000000000e+00 PASS
Born charge O YY w=0.1 -4.086240000000000e-01 -4.086240000000000e-01 2.040000000000000e-05 0.000000000000000e+00 PASS
Born charge O ZZ w=0.1 1.460460000000000e-01 1.460420000000000e-01 7.300000000000000e-06 4.000000000004000e-06 PASS
Born charge diff w=0.0 -5.785600000000000e-02 -5.785700000000000e-02 2.890000000000000e-05 1.000000000001000e-06 PASS
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