Hi Tyler and Nicola, I have put together a database of pseudopotentials at the following location:
http://charter.cnf.cornell.edu This contains pseudopotentials from QE, Abinit, and Qbox. If you search under Ti, http://charter.cnf.cornell.edu/psplist.php?element=Ti you will find several in the fhi format. Nicola, it should be possible to write a script to grab the Abinit fhi pseudopotentials from the database and convert them with the fhi2upf tool and then automate some test calculations to make sure the transfer is correct. I haven't used fhi2upf before, but I'll look into it. For more information, you can also go to the NNIN virtual vault to find links to pseudopotential generators, converters, and online databases: http://www.nnin.org/nnin_comp_psp_vault.html Best regards, Derek ################################ Derek Stewart, Ph. D. Senior Research Associate ** New Webpage ** http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856 On 3/16/2011 2:01 PM, Nicola Marzari wrote: > On 3/16/11 5:49 PM, Tyler Gordon wrote: >> Hello, >> I am a new user of QE. I am looking for a norm conserving >> pseudopotential for Ti. If anybody has created it, may I request it? >> Thank you. > > Worse case scenario: download/compile the fritz-haber pseudopotential > code, generate the troullier-martins Ti there, and convert it to UPF > with the fhi2upf tool in the upftools directory of Q-E. Check that it > works in calculations where you use ultrasoft Ti instead. > > One question - any volunteer to convert the entire fritz-haber database > in upf format ? > > nicola >
