From owner-chemistry@ccl.net Sun Oct  5 09:45:01 2014
From: "Keith Refson krefson**gmail.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: cif file -> full unit cell
Message-Id: <-50556-141005094116-18412-gcBULQW4u9dGY6wybvSv0A]~[server.ccl.net>
X-Original-From: Keith Refson <krefson(a)gmail.com>
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Date: Sun, 05 Oct 2014 14:39:51 +0100
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Sent to CCL by: Keith Refson [krefson[*]gmail.com]
Dear Rafael,

Nobody has yet mentioned my preferred tool for this - "cif2cell".

http://sourceforge.net/projects/cif2cell/

which is tect-based and will generate output in  QE input file format 
(and many others to boot).

Keith Refson


On 04/10/14 07:05, berger[*]chem.helsinki.fi wrote:
>
> Sent to CCL by: berger:_:chem.helsinki.fi
> Dear all,
>
> thank you very much for the various very helpful recommendations! I was
> particularly happy with critic2 and mercury. The former allows text based
> i/o and has lots of more functionality. especially the suggestion hit by
> incident the very heart of the problem, which I didnt mention. I want to
> generate quantum espresso input.
>
> the other suggestion which was extremely helpful was mercury, it is gui
> based but I could solve the problem with that one within less than 5
> minutes(including installation).
>
> thank you again all for all your suggestiones!
>    Raphael
>
>> Sent to CCL by: "Close, David M." [CLOSED%a%mail.etsu.edu]
>> Prof. Berger:
>>    This problem comes up from time to time.  I wrote a program based on old
>> crystallographic programs like ORTEP, and ORFEE that allows you to
>> generate as many unit cells as you need, based on the xyz coordinates of
>> the atoms, and the symmetry of the unit cell.  The program was drawcrys,
>> and is on the CCL archive.  The output can be viewed in GaussView, or
>> ChemCraft, etc.
>>    If you don't have a compiled version, I could easily generate output for
>> you if you have the specifications of the unit cell.
>>    Regards, Dave Close.
>>
>> -----Original Message-----
>>> From: owner-chemistry+closed==etsu.edu:ccl.net
>>> [mailto:owner-chemistry+closed==etsu.edu:ccl.net] On Behalf Of
>>> berger%a%chem.helsinki.fi
>> Sent: Friday, October 03, 2014 7:44 AM
>> To: Close, David M.
>> Subject: CCL: cif file -> full unit cell
>>
>>
>> Sent to CCL by: berger%x%chem.helsinki.fi Der CCLers,
>>
>> I am searching for a tool (linux/text based prefered) which can read in a
>> CIF file and generate to full unit cell contants from it (prefenentially
>> in crystalographic coordinates).
>>
>> Thank you
>>    R.
>> Bergerhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt>
>