[Wien] struct2cif

Fri Aug 12 17:28:19 CEST 2011

Dear Prof. Stefaan Cottenier and Prof. Peter Blaha,
    Thank you for your quick reply to my questions. 
I also noted the differences of executed commands between cif2struct and struct2cif as Stefaan mentioned. I checked the source files about these two routines carefully, and found that there is an isolated directory named SRC_cif2struct for cif2struct, but the struct2cif source files (struct2cif.f et al.) are both included in SRC_trig and SRC_pairhess and  they are not the same either. I got the clue for the command (x struct2cif) from the README file in SRC_pairhess, so I guess the executable struct2cif file may come from the files in SRC_pairhess.
 Thank you! 

2011-08-12 
------------------------------
陈震  
   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


----------------------------------------------------------------------
>Message: 1
>Date: Tue, 09 Aug 2011 09:03:10 +0200
>From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
>Subject: Re: [Wien] struct2cif
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Message-ID: <4E40DBAE.2030701 at theochem.tuwien.ac.at>
>Content-Type: text/plain; charset=UTF-8; format=flowed
>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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- 
                                       P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------
>Message: 3
>Date: Wed, 10 Aug 2011 16:57:12 +0800
>From: "ZhenChen" <zchen at blem.ac.cn>
>Subject: Re: [Wien] struct2cif
>To: "wien" <wien at zeus.theochem.tuwien.ac.at>
>Message-ID: <201108101657120151512 at blem.ac.cn>
>Content-Type: text/plain; charset="gb2312"
>Dear wien2k users,
 >   I have managed to solve the problem posted before. It is not the problem of the format of the case.struct file, but the command to execute struct2cif. If I just type struct2cif case.struct  , then the problem posted before will occur. And the correct command is :
 > x struct2cif
>which is not include in the userguide.
>Maybe someone else also came across this problem, and I hope this email will have some help for you. 
>Thank you for your attention!
>2011-08-10
>?? 
>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
  
>Message: 4
>Date: Wed, 10 Aug 2011 12:11:10 +0200
>From: Stefaan Cottenier <Stefaan.Cottenier at UGent.be>
>Subject: Re: [Wien] struct2cif
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Message-ID: <4E42593E.1020404 at UGent.be>
>Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> If I just type struct2cif case.struct , then the problem
> posted before will occur. And the correct command is :
> x struct2cif
> which is not include in the userguide.
>Right -- I ran into this 'problem' some time ago as well. To make it 
>extra confusing: the opposite command 'cif2struct' has not to be run by 
>'x'...
>To wrap it up:
>Converting mycif.cif into mycif.struct (can be ran in any directory):
>cif2struct mycif.cif
>Converting case.struct into case.cif (assuming a directory with the name 
>'case'):
>x struct2cif
>Stefaan
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