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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