[ase-users] lattice constant of MoS2

[Protik Das]

Even for a surface, the mx2 utility yields wrong structure for 2H phase
with more than one layer. The alternating layers need to be rotated 180
degree to get the correct one.

On Tue, Jul 25, 2017 at 7:27 AM Eric Hermes via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> On Tue, 2017-07-25 at 10:55 +0000, Kofi Oware Sarfo via ase-users
> wrote:
> > Hi,
> > Thanks for the quick response. In other instances for calculating
> > lattice constant for other materials, it was usually done in a bulk
> > without a vacuum. Could u give me some further clarification on why
> > this will be different.
> >
> > Regards
> > Kofi
>
> The mx2 utility is designed to construct surfaces, not bulk systems. If
> you want to create bulk MoS2, try this:
>
> from ase.spacegroup import crystal
>
> MS = crystal(['Mo', 'S'], [(1./3., 2./3., 1./4.), (1./3., 2./3.,
> 0.6275)], spacegroup=194, cellpar=[3.161, 3.161, 12.295, 90, 90, 120])
> * (4, 4, 1) # Creates a 4x4x1 supercell of the primitive MoS2 lattice
>
> You can adapt the parameters to match your desired crystal structure.
>
> Eric
>
> >
> >
> > Sent from Yahoo Mail for iPhone
> >
> > On Tuesday, July 25, 2017, 5:13 AM, Jens Jørgen Mortensen <jjmo at dtu.d
> > k> wrote:
> > On 07/25/2017 06:49 AM, Kofi Oware Sarfo via ase-users wrote:
> > > Hi,
> > > I made an MoS2 model usiing a  python script  from the ASE website
> > > given as :
> > > from ase import Atoms
> > > from ase.build import mx2
> > > from ase.visualize import view
> > > import numpy as np
> > > from ase.io import write
> > >
> > >
> > > MS=mx2(formula='MoS2', kind='2H', a=3.18,
> > >  thickness=3.19, size=(4,4,1), vacuum=None)
> >
> > Try with "vacuum=5" or similar.
> >
> > https://wiki.fysik.dtu.dk/ase/ase/build/surface.html?highlight=mx2#ut
> > ility-functions-for-setting-up-surfaces
> >
> > Jens Jørgen
> >
> >
> > >
> > >
> > > view(MS)
> > > write('MoS.POSCAR',MS)
> > >
> > >  Ive been trying to calculate the lattice constant with the POSCAR
> > > generated from this model but keep getting trhe following error:
> > >
> > >      rms(c)
> > > Error EDDDAV: Call to ZHEGV failed. Returncode =  13 2  16
> > > -----------------------------------------------------------------
> > ---------------
> > >                                  ----
> > > Job finished run ---
> > >
> > > Could I get some assistance concerning this matter.
> > >
> > > regards
> > > Kofi
> > >
> > >
> > >
> > >
> > >
> > > _______________________________________________
> > > ase-users mailing list
> > > ase-users at listserv.fysik.dtu.dk
> > > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> >
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users

-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu),
University of California, Riverside.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20170725/5c35c184/attachment-0001.html>