Input 05-polarizability.03-finite-diff.inp

Commits > Commit 97b4f3224f9be7c1ae7006b6639b45be6cefbdcd > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Polarizability xx 4.867878800000000e+01 4.867881000000000e+01 2.430000000000000e-05 -2.200000000129876e-05 PASS
Polarizability yy 2.701218700000000e+01 2.701219700000000e+01 1.350000000000000e-05 -9.999999999621423e-06 PASS
Polarizability zz 2.701217300000000e+01 2.701218100000000e+01 1.350000000000000e-05 -8.000000001118224e-06 PASS
Born charge xx 2.295000000000000e-03 2.294000000000000e-03 1.150000000000000e-05 1.000000000000133e-06 PASS
Born charge yy 4.827000000000000e-03 4.827000000000001e-03 2.410000000000000e-11 -8.673617379884035e-19 PASS
Born charge zz 4.827000000000000e-03 4.827000000000001e-03 2.410000000000000e-11 -8.673617379884035e-19 PASS
Born charge diff 3.982000000000000e-03 3.982000000000000e-03 1.990000000000000e-05 0.000000000000000e+00 PASS
beta xxx 2.500728500000000e-02 -2.516956100000000e-02 5.520000000000000e-02 5.017684600000000e-02 PASS
beta zxy -1.266149000000000e-02 -1.845530800000000e-02 6.390000000000000e-03 5.793818000000001e-03 PASS
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