Dear espresso-users, I am calculating wurtzite CdSe with the PBE Vanderbilt pseudos provided by the pwscf page. Lattice constant is very good. I am using a cutoff of 50 Ry, (that is even far beyond convergence). When I try to calculate phonon frequencies, I obtain acoustic phonon at 30 and 90 cm^-1. And the higehst optical phonon is twice as it should be.
This is my ph.x input file &inputph tr2_ph=1.0d-14, prefix='cdse', epsil=.true., amass(1)=112.4, amass(2)=78.96, fildyn='cdse.dynG', / 0.0 0.0 0.0 Maybe the electric field has to be included in the calculation, but I do not know how. Best Regards Marcel Mohr
