Dear Mohssine El Bachra,
How about trying different values...? :) QE does not get broken even if
you fail to give it the correct coordinates right away. ;)
Namely, it is more rewarding and useful if you figure out those
coordinates yourself, as this is still a "trivial" case. A good test,
beyond the rough visual inspection, is to check if you reach the expected
symmetry in the new geometry. For some reason, probably because you wanted
it that way, the system below is not exactly planar. Sometimes in such
layered systems it is also more useful to centre the coordinates around z
= 0 (or z = c/2), as it is easier for the code to find symmetries that
might involve operations that couple coordinates at z and -z (inversion,
mirror, rotations, ...).
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sat, 6 Feb 2016, Mohssine El Bachra wrote:
Dear All
How to build a stacking AB configuration ( the atomic positions) ?
the positions that i have used for stacking AA are :
C 0.666666600 0.333333300 0.009596479
C 0.333333300 0.666666600 0.066303521
C 0.666666600 0.333333300 0.238196479
C 0.333333300 0.666666600 0.294903521
I want to get a stack like the one in the picture.
thank you for your help,
-----------------------------------------------------------
Mohssine El Bachra
Lab of Magnetism and Physics of Height Energy (LMPHE)
Phd Student Faculty of Science Rabat
Morocco
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