[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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