[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
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