[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110919/be9c6316/attachment-0001.htm>


More information about the Wien mailing list