Input 02-h2o_pol_lr.02_h2o_dyn_pol.inp

Commits > Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Polarizability XX w=0.0 1.504104900000000e+01 1.504104900000000e+01 7.520000000000000e-06 -1.776356839400250e-15 PASS
Polarizability YY w=0.0 1.208280300000000e+01 1.208280300000000e+01 6.040000000000000e-06 0.000000000000000e+00 PASS
Polarizability ZZ w=0.0 2.208920900000000e+01 2.208920900000000e+01 1.100000000000000e-05 0.000000000000000e+00 PASS
Polarizability XX w=0.1 1.568885300000000e+01 1.568885300000000e+01 7.839999999999999e-06 0.000000000000000e+00 PASS
Polarizability YY w=0.1 1.255555100000000e+01 1.255555100000000e+01 6.280000000000000e-06 -1.776356839400250e-15 PASS
Polarizability ZZ w=0.1 2.777851600000000e+01 2.777851600000000e+01 1.390000000000000e-05 3.552713678800501e-15 PASS
Born charge O XX w=0.0 -1.489220000000000e-01 -1.489220000000000e-01 7.450000000000000e-06 0.000000000000000e+00 PASS
Born charge O YY w=0.0 -3.464480000000000e-01 -3.464480000000000e-01 1.730000000000000e-05 0.000000000000000e+00 PASS
Born charge O ZZ w=0.0 -3.192400000000000e-02 -3.192400000000000e-02 1.600000000000000e-05 0.000000000000000e+00 PASS
Born charge diff w=0.0 1.129400000000000e-02 1.129400000000000e-02 5.650000000000000e-06 0.000000000000000e+00 PASS
Born charge O XX w=0.1 -1.927040000000000e-01 -1.927040000000000e-01 9.640000000000000e-08 0.000000000000000e+00 PASS
Born charge O YY w=0.1 -4.036320000000000e-01 -4.036320000000000e-01 2.020000000000000e-05 0.000000000000000e+00 PASS
Born charge O ZZ w=0.1 1.307900000000000e-01 1.307900000000000e-01 1.310000000000000e-08 0.000000000000000e+00 PASS
Born charge diff w=0.0 -5.207000000000000e-02 -5.207000000000000e-02 5.210000000000000e-08 0.000000000000000e+00 PASS
Compare to other inputs