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

[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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