[ase-users] reading CIF

[Morten Nagel]

Hi Anurag,

you could use spglib[0] which provides functions called 'find_primitive'
or 'refine_cell'.  Attached a example script and the output POSCAR for
your cif-file.  

BR,
Morten

[0] http://spglib.sourceforge.net/

On Tue, 2014-05-20 at 05:49 +0000, Chaudhry, Anurag wrote:
> Hello,
> 
>  
> 
> I would like to read a CIF file (example attached) into Atoms object
> and then write out a VASP POSCAR file with primitive cell dimensions.
> 
>  
> 
> I know of the following procedure..   
> 
>  
> 
> import ase.io.vasp
> 
> import ase.io.cif
> 
> atoms = ase.io.cif.read_cif(“As.cif”)
> 
> ase.io.vasp.write_vasp("POSCAR", atoms, direct=True)
> 
>  
> 
> this generates a POSCAR for a cell with 36 atoms in it.  and VASP
> OUTCAR notes …
> 
> ----------------
> 
> Lattice vectors:
> 
>  
> 
> A1 = (   1.9521390097,  -1.8239869911,   1.0395035879)
> 
> A2 = (   1.9521390097,   0.2919339149,  -2.0790071771)
> 
> A3 = (  -7.5708340585,   4.5961592277,   3.1185107669)
> 
>  
> 
>    3 primitive cells build up your supercell.
> 
> -----------------
> 
> I was wondering if it is possible to write out POSCAR for the
> primitive cell which will have 12 atoms.  Any comments/suggestion is
> appreciated.
> 
>  
> 
> Thanks,
> 
> Anurag
> 
>  
> 
> 
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
-------------- next part --------------
As 
 1.0000000000000000
    -0.2377219803605399   -1.5320530749813543   -1.0395035883366368
     1.9521390098197298   -1.8239869905036015    1.0395035883366368
    -1.9521390098197298   -0.2919339155222471    2.0790071766732741
  12
Cartesian
 -0.3492376381509555 -2.2943272845228764  0.7203759867172903
 -0.6337523141656124 -1.2455855491462999 -0.3191276016193468
 -0.2377219803605400 -2.0208308042733250 -0.3191276016193467
 -1.2330589901802698 -1.3352092612116300  0.3191276016193482
  0.8305956774298757 -2.8856997714656796  0.3191276016193483
  0.4345653436248033 -2.1104545163386543  0.3191276016193481
  0.1115156577904158 -1.3536466964843268  1.3586311899559838
  0.3960303338050725 -2.4023884318609028  2.3981347782926208
  0.0000000000000001 -1.6271431767338782  2.3981347782926208
  0.9953370098197298 -2.3127647197955730  1.7598795750539260
 -1.0683176577904157 -0.7622742095415237  1.7598795750539258
 -0.6722873239853433 -1.5375194646685484  1.7598795750539260
-------------- next part --------------
A non-text attachment was scrubbed...
Name: example_As.py
Type: text/x-python
Size: 438 bytes
Desc: 
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20140520/730d596c/attachment.py>