[Wien] struct2cif

[ZhenChen]

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



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
  



发件人： ZhenChen
发送时间： 2011-08-09 09:54:29
收件人： wien
抄送： 
主题： struct2cif

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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