[Wien] Error While calculating QTL

[Peter Blaha]

Probably some '*****' in case.help032 in a state at high energy due to 
ghostbands.

Either reduce Emax in case.in1 (and rerun lapw1) or adjust the energy 
parameters in case.in1 properly.

On 04/30/2013 03:54 PM, abdel Mar.. wrote:
> Dear Wien2k users
>
> I already made ​​this calculation with the previous versions of WIEN2k
> without problem,
> now with the new machine and the latest Wien2k version. I have this
> error only when i calculate QTL
>
> x lapw2 -qtl -up -p
>
> running LAPW2 in parallel mode
> calculating QTL's from parallel vectors
> forrtl: severe (64): input conversion error, unit 1002, file
> /home/user/wien2k/case/case.helpup032
> Image              PC                Routine            Line        Source
> lapw2              0000000000526F21  Unknown               Unknown  Unknown
> lapw2              0000000000525EF5  Unknown               Unknown  Unknown
> lapw2              00000000004D73BA  Unknown               Unknown  Unknown
> lapw2              0000000000493665  Unknown               Unknown  Unknown
> lapw2              0000000000492E5A  Unknown               Unknown  Unknown
> lapw2              00000000004B5576  Unknown               Unknown  Unknown
> lapw2              000000000047519D  outp_                     184  outp.f
> lapw2              0000000000465C4C  l2main_                  1993
> l2main_tmp_.F
> lapw2              000000000046F874  MAIN__                    564
> lapw2_tmp_.F
> lapw2              0000000000403B5C  Unknown               Unknown  Unknown
> libc.so.6          0000003CF001D8B4  Unknown               Unknown  Unknown
> lapw2              0000000000403A69  Unknown               Unknown  Unknown
> 1218.847u 84.643s 26:28.03 82.0%        0+0k 0+0io 17pf+0w
>
>
> Regards
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
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