[Wien] struct2cif
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Aug 16 09:06:47 CEST 2011
struct2cif from SRC_trig is not used (check the Makefile, the corresponding line
should be commented).
For the next release I'll update the documentation and both programs can be run via
the x script.
Am 12.08.2011 17:28, schrieb ZhenChen:
> 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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
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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