[Wien] lsart

ben amara imen imen.benamara5 at gmail.com
Thu Mar 29 13:54:57 CEST 2012


Hello!
  I am trying to do Initia-calcul. By x_lstar, I see the following:

 SELECT XCPOT:
  recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: WC-GGA (Wu-Cohen 2006)
               19: PBEsol-GGA (Perdew etal. 2008)
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization
  (between 0.97 and 1.0) to select core state

*WARNING: R0 for atom   -1 Z= 49.00 too big*

LSTART ENDS
0.672u 0.052s 0:00.72 100.0%	0+0k 0+2520io 0pf+0w


Can I continue to use R0 given by w2web even if I get this WARNING???
but i think that i will have a error in Dstart!

Can you help me please? Thanks in advance
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120329/21f3f5e6/attachment.htm>


More information about the Wien mailing list