[Wien] (no subject)

kalsoom Khan kkkhan.queen at yahoo.com
Mon Mar 24 10:03:00 CET 2014


Dear All
Please help me, i am doing initialization but i get this error

  recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: WC-GGA (Wu-Cohen 2006)
               19: PBEsol-GGA (Perdew etal. 2008)
13
  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
-9.8
LSTART ENDS
0.144u 0.020s 0:05.27 3.0%      0+0k 0+1064io 0pf+0w
ERROR !!! nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007
You have to change your atomic configuration in Ce2PdIn8.inst
-----> continue with kgen or edit the Ce2PdIn8.inst file and rerun lstart (c/e)


So please help me.
with regards
KKhan
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