[Pw_forum] Meatl USPP and light impurity atom
Darío Fdez-Pello Lois
pello.lois at gmail.com
Mon Oct 15 13:59:41 CEST 2012
Thanks for your reply.
Indeed it looks like it is not transferable but what strikes me is the
good results of the bands structure, DOS, lattice parameter and bulk
modulus i.e. is there any other item to test a PP that I am missing?
2012/10/14, Emine Kucukbenli <kucukben at sissa.it>:
> Hi Dario,
> so you are saying that the pseudopotential you have generated is not
> as transferable as you wish it to be..
> emine kucukbenli, postdoc @theos, epfl switzerland
> Quoting Darío Fdez-Pello Lois <pello.lois at gmail.com>:
>> Dear all,
>> I've generated a metal USPP and the bands structure and DOS are very
>> similar to the ones calculated by an All Electron code. What is more,
>> both lattice parameter and Bulk Modulus are in excellent agreement
>> with experiments and the same happens to each and every calculation
>> that has been performed in which only the metal was involved.
>> However, awful results are shown when adding a light impurity atom,
>> namely H. For H, I've tried all PPs provided at QE's site.
>> Thanks in advance,
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
More information about the users