2 possible sources of error:

a) Your struct file is wrong. What are your RMT radii ? Are the distances (case.outputnn) in agreement with experiment ??

b) your case.inst file is wrong since you started once with a wrong structure. rm Ce2PdIn8.inst; then do the initialization again.

On 03/24/2014 10:03 AM, kalsoom Khan wrote:
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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                                      P.Blaha
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