[Wien] (no subject)

sikandar azam sikandar_hu at yahoo.com
Thu Jul 17 15:15:22 UTC 2014


Dear User 
Please help me that how to solve this problem
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
-10.0
LSTART ENDS
0.268u 0.024s 0:05.21 5.3%      0+0k 8+3528io 0pf+0w
ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009
You have to change your atomic configuration in Case.inst
-----> continue with kgen or edit the Ca2Ga3MgN5.inst file and rerun lstart (c/e)
with best regards
sikander
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140717/e3ef1353/attachment.htm>


More information about the Wien mailing list