[Wien] struct2cif

[Peter Blaha]

I tried your attached struct file and my struct2cif works fine.

Update your WIEN2k version.

Am 09.08.2011 03:54, schrieb ZhenChen:
> Dear Wien2k users,
> I have the same problem using struct2cif as someone posted before (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-April/014553.html ), and I also noted the reply by Dr. P.
> Blaha. But nothing went wrong with my TiC.struct file (attached below) when I run x nn or any initialization steps and the following scf circles. There must be some dismatch
> between the formats of my case.struct file and struct2cif program. By the way, I used the Wien2k_10 version and the struct file was created by the StructGen from the w2web. Does
> anyone know the reasons?
> Thank you for advance!
> Error message:
> forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
> Image PC Routine Line Source
> struct2cif 000000000083996F Unknown Unknown Unknown
> struct2cif 0000000000837E52 Unknown Unknown Unknown
> struct2cif 00000000008124F6 Unknown Unknown Unknown
> struct2cif 00000000007E1BC0 Unknown Unknown Unknown
> struct2cif 00000000007E1810 Unknown Unknown Unknown
> struct2cif 00000000007FE811 Unknown Unknown Unknown
> struct2cif 00000000007FDC10 Unknown Unknown Unknown
> struct2cif 0000000000409C26 MAIN__ 62 struct2cif.f
> struct2cif 0000000000409776 Unknown Unknown Unknown
> libc.so.6 0000002A960FB1C1 Unknown Unknown Unknown
> struct2cif 00000000004096AA Unknown Unknown Unknown
> 2011-08-09
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> PhD. candidate Zhen Chen
> ------------------------------
> Prof. Jianqi Li's group, A06
> Beijing Laboratory of Electron Microscopy
> Institute of Physics
> Chinese Academy of Sciences
> P. O. Box 603
> Beijing 100190, China
> Tel: 86-10-82648001
> URL: http://www.blem.ac.cn/english/study-A06-1.asp
> 　　　　　　　　zchen at blem.ac.cn
>
>
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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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