[Wien] segmentation fault

[Peter Blaha]

Reduce RKmax to 3-4.

Check the faq pages at www.wien2k.at or previous mails about RKMAX and small H-spheres.

Am 19.09.2011 17:28, schrieb Mojtaba Zareii:
> 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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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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