On Apr 25, 2010, at 12:17 PM, Lorenzo Paulatto wrote: > Replying to message "[Pw_forum] atomic mass for virtual atom" from Payam > Norouzzadeh (25/04/10): >> I need it to insert in input file in front of ATOMIC_SPECIES flag. > > Unless you are doing a molecular dynamics or a phonon calculation the mass > is not used.
and, if you do, it would not be a good idea to use the virtual-crystal approximation, but possibly for calculating long-wavelength acoustic modes. SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100425/1cce0ee0/attachment.htm
