[Pw_forum] ibrav=13

[Lex Kemper]

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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> 
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