[Wien] WARNING IN Commandline: x lstart

JUPHY SANJAY juphysanjay at gmail.com
Wed Jun 16 08:21:23 CEST 2010


Respected Prof. P. Blaha Sir & All wien2k users,
Today when I was doing calculation I found flowing warning in
Commandline: *x lstart *
Program input is: *"11 -6.0 "*

  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= 57.00 too big


WARNING: R0 for atom    2 Z= 33.00 too big

LSTART ENDS
0.239u 0.015s 0:00.25 96.0%	0+0k 0+0io 0pf+0w

Sir, I reduced the RMT's but I got same warning and also change the
energy to separate core and valence states.
Sir, How can I specify charge localization (between 0.97 and 1.0) to
select core state and where ?
Sir, May I request you to guide me to Resolve this warning I will be
very grateful to you for sparing valuable time for me.

With Warm Regards
Thanks

SANJAY KUMAR SINGH.
Research Scholar.
Condensed Matter Theory Group.
School Of Studies In Physics.
Jiwaji University.
Gwalior (M.P)– 474 011.
India.
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