It is very likely that your case.inst file is not consistent with your
case.struct. You might have been trying various things in this folder,
and eventually started init_lapw with an inappropriate case.inst
present? Delete case.inst, start init_lapw again, and the problem will
probably have disappeared.
Stefaan
On 5/04/2014 21:00, kalsoom Khan wrote:
Dear All
I am doing SCF but i get ths problem in initialization
> lstart (20:57:50) SELECT XCPOT:
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
0.140u 0.016s 0:06.17 2.4% 0+0k 0+1056io 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)
Please help me in solving the problem
with best regards
KKhan
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