On top of this, before moving to the molecular or solid state calculations, one can perform some transferability tests with the atomic code (iswitch=2, see INPUT_LD1.txt). A good point to start learning the theory and practice of PP generation and testing may be the following:
http://media.quantum-espresso.org/santa_barbara_2009_07/index.php (see lecture notes and labs of July 25) HTH GS Il giorno 23/mar/2011, alle ore 01.25, Giovani Faccin ha scritto: > Dear Tram, > > A few possibilities you might consider trying: > > 1 - Check if the logarithmic derivatives of the pseudo atomic wavefunctions > are similar to the exact result. That's the first test to make! Usually the > code that generates the pseudopotential has some kind of option to calculate > these things. Many codes can create pseudopotentials for QE, so depends on > which one you are using. > 2 - Run a bulk standard calculation and see if equilibrium lattice > constant/bulk modulus/bands are ok. > 3 - Run a dimer calculation and see if the equilibrium distance/vibrational > frequency is ok. > > I think that's the basic setup. I don't know the exact commands for all those > things, but that's what you possibly should try to look for. > > Hope it helps you. > > Best, > > Giovani Faccin > UFMS/Unicamp - Brazil > > > 2011/3/22 Tram Bui <trambui at u.boisestate.edu> > Dear All, > I have generated a Ultrasoft PP input file for Cs atom. And I know I need > to test if my Cs' s pp file is working properly,but I don't know how to test > run it. Would you let me know what command to use to how to run a test on my > pp? > > Thank you very much, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Giovani > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110323/0b266fb3/attachment.htm
