[Pw_forum] ibrav=13 thanks

[Adrian]

Thank you all for your swift reply. I decided to go with ibrav=0 after a 
literature search, there is a debate whether Fe5C2 is monoclinic or 
triclinic.
Adrian
Newcastle University, UK
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>
> Today's Topics:
>
>    1. Re: ibrav=13 (Lex Kemper)
>   
>
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>
> Subject:
> Re: [Pw_forum] ibrav=13
> From:
> Lex Kemper <lex at phys.ufl.edu>
> Date:
> Fri, 13 Feb 2009 18:45:04 -0500
> To:
> PWSCF Forum <pw_forum at pwscf.org>
>
> To:
> PWSCF Forum <pw_forum at pwscf.org>
>
>
> Two things that might help as well:
>
> (1) The lattice vectors are also printed in the INPUT_PW files
> (2) XCrySDen does a decent job of interpreting input files/coordinates
> (although I've had a bit of trouble with bct lattices, so be careful) so
> you can check your inputfile.
>
> Lex Kemper
>
> Stefano de Gironcoli wrote:
>   
>> In pwscf you need to specify the position of all the atoms in the 
>> primitive unit cell of your Bravais lattice as it is defined by three 
>> Bravais lattice vectors  (printed at the beginning of the output of any 
>> run).
>> Coordinates are given using the ATOMIC_POSITIONS card...
>> Pay attention that if you are using the default format (alat), positions 
>> are given in cartesian coordinates in unit of alat(=celldm(1)).
>> If you want to use crystal coordinates (that is fractions of the BL 
>> vectors) you should use the following syntax
>> ATOMIC_POSITION crystal
>>
>> hope this helps,
>>  stefano
>>
>> Adrian wrote:
>>     
>>> Dear All,
>>>
>>> I would greatly appreciate some help with using ibrav=13. Does it 
>>> require the coordinates in the conventional unit cell or those 
>>> corresponding to the primitive? No matter what I've tried it just 
>>> doesn't seem to be right.
>>> Many thanks,
>>> Adrian
>>> Newcastle University
>>> Chem Eng. & Advanced Materials
>>> UK
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