[ase-users] Create POSCAR file with rectangluar unit cell

[fabian]

Dear David,


Thank you for your reply!


But i am somehow stuck!

/*
*/

/*import ase.io.vasp*//*
*//*from ase import Atoms*//*
*//*from ase.constraints import FixAtoms*//*
*//*from ase.structure import molecule*//*
*//*from ase.utils.geometry import sort*//*
*//*from ase.io import read, write*//*
*//*
*//*
*//*slab = ase.io.vasp.read_vasp("CONTCAR")*//*
*//*
*//*# What goes here?*//*
*//*
*//*write("CONTCAR_primitive", slab,direct=True,sort=True,format='vasp', 
vasp5=True)*/




Is what i have and the part in between is completely unintuitive for me. 
Would you be willing to give me a hint wich function i need to use and how?
I played arround with your suggestions but i could not really get it to 
work i am sorry.

All the best

Fabian






Am 27.11.2018 um 16:25 schrieb Ollodart, David Bernd:
>
> Hello Fabian,
>
>
> If the crystal structure which is non-rectangular is a primitive cell 
> form of fcc, bcc, hcp, diamond, zincblende, rocksalt, cesiumchloride, 
> or wurtzite, then in ase/build/bulk.py there are the algorithms for 
> converting from a primitive cell to an orthorhombic (rectangular in 
> 3-D) unit cell under _orthorhombic_bulk. Otherwise you can use the 
> general tools in ase/build/supercells.py to transform from a primitive 
> or other cell to a desired supercell.
>
>
> Best,
>
>
> David
>
> ------------------------------------------------------------------------
> *From:* ase-users-bounces at listserv.fysik.dtu.dk 
> <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of fabian via 
> ase-users <ase-users at listserv.fysik.dtu.dk>
> *Sent:* Tuesday, November 27, 2018 7:50:01 AM
> *To:* ase-users at listserv.fysik.dtu.dk
> *Subject:* [ase-users] Create POSCAR file with rectangluar unit cell
> Dear all
>
> I have a set of computational results that were calculated with a non
> rectangular unit cell, i.e the unit vectors are skewed 30 deg .
>
> Is it possible to move the atoms of the substrate such that the unitcell
> is rectangluar and equivalent?
>
> Thank you in advance
>
> Fabian
>
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