Thanks Paolo! Fernando ----- Original Message ----- From: "Paolo Giannozzi" <[email protected]> To: <pw_forum at pwscf.org> Sent: Wednesday, September 20, 2006 9:52 AM Subject: Re: [Pw_forum] small bug zmesh=0
> > On Sep 19, 2006, at 23:23 , Fernando A Reboredo wrote: > >> I found a problem in PP/pw2casino > > only one ? not bad for a piece of code that was last tested two years > ago. It has been updated several times since then. > >> WRITE(io,'(i6,3f20.14)') INT(zmesh(ityp(na))), (alat*tau(j,na),j=1,3) >> >> Is supposed to write the atomic number Z of the atom "na". > > not a good idea anyway: zmesh is a parameter defining the atomic > radial grid, which happens to be traditionally equal to Z. It is however > not necessarily so, and not always defined or available. Unfortunately, > Z is written nowhere in pseudopotential files. > >> The quit fix for me has been to change pw2casino in the following way >> [...] Please let me know if there is another way to fix this. > > the best you can do is the following. Define > > integer, external:: atomic_number > integer :: at_num > > then > > DO na = 1, nat > nt = ityp(na) > at_num = atomic_number(TRIM(atm(nt))) > WRITE(io,'(i6,3f20.14)') at_num, (alat*tau(j,na),j=1,3) > ENDDO > > if atm(nt) happens to be the symbol of an element, you will get Z. > > Paolo > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
