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 best regards M; lahmer university of constantine algeria -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101204/9ae02f7a/attachment.htm
