[Wien] segmentation fault
Mojtaba Zareii
smojtaba.zareii at gmail.com
Mon Sep 19 17:28:56 CEST 2011
Hi dear wien2k users
i am studying on the compound Mg2FeH6 by wien2k (11.1) within GGA (PBE96)
approximation. I could run optimization for this compound very well
(runsp_lapw -cc 0.001 -in1ef).
Then in the next step,I was going to run mini-position. So I first try to
calculate FORCE and FGL by "runsp_lapw -fc 1.0" ,but I was faced with the
following error after 11th cylce:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
lapw2 0000000000455E7A Unknown Unknown Unknown
lapw2 000000000046AA90 Unknown Unknown Unknown
lapw2 0000000000403CBC Unknown Unknown Unknown
libc.so.6 000000305C21D8B4 Unknown Unknown Unknown
lapw2 0000000000403BC9 Unknown Unknown Unknown
> stop error
Would you please help me with this problem?
It must be noticed that i set some parameters as follows:
RKMax=6 , Gmax=18 , RMT(Mg)=1.8 , RMT(Fe)=1.8 , RMT(H)=0.9,
I emphasis that I could execute Optimization Prog. for this structure with
above parameters very well, but i have problem with "runsp_lapw -fc 1.0" .
Thank you
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