Dear all
How can I set rprim of PbTiO3 in rhombohedral phase
This my input files
#Definition of the unit cell
rprim 1 0 0
0 1 0
0 0 1
brvltt 7
spgaxor 2
spgroup 166
angdeg 89.84 89.84 89.84
Best.
Abdulmutta
[SOLVED] How to I set rprim for rhombohedral of perovskite
Moderator: bguster
Re: How to I set rprim for rhombohedral of perovskite struct
Hi, you need to use either rprim or angdeg.
from :http://www.abinit.org/documentation/helpfiles/for-v6.2/input_variables/varbas.html#angdeg
In case you input angdeg, don't bother about computing rprim. Abinit will perform this calculation for you. Just keep in mind to tell abinit about acell.
from :http://www.abinit.org/documentation/helpfiles/for-v6.2/input_variables/varbas.html#angdeg
Gives the angles between directions of primitive vectors of the unit cell (in degrees), as an alternative to the input array rprim . Will be used to set up rprim, that, together with the array acell, will be used to define the primitive vectors.
In case you input angdeg, don't bother about computing rprim. Abinit will perform this calculation for you. Just keep in mind to tell abinit about acell.
Re: How to I set rprim for rhombohedral of perovskite struct
Thank you so much for your kindness !
I got it
I got it