[Pw_forum] i have a problem with pseudofiles converted from fhi98PP code
science35 at gmail.com
Sat Dec 4 09:17:10 CET 2010
dear all :
i have created a pseudofiles for Zn and O to use in ZnO study, the
pseudopotentials were norm conserving created using the haman scheme in the
non local form using lmax = 2. ( d ).
i have tested these PP using the fhi98md code using d as local channel, and
the obtained results were nice ( force, direct gap,,,,) then i have
converted the same pp files to upf format using fhi2upf.x utility and i
choise lmax=2 (espresso stantard lmax value also) but when i have running
the test the result was completely different from fhimd code ( the force ,
the gap was indirect ....) i don't know where is the problem here since the
2 codes use plane wave .
so if any one have a suggestion please send to me a reply
university of constantine
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