The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Although I have never use "Supercell", here is a few comment:
From the documentation you should use "supercell 3*2" or "supercell 2 2 2" in order to get a 2x2x2 supercell. This is the meaning of "
Variable type: integer array supercell(3)" that you have confused.

From the doc, I think it won't do the calculation in the supercell but instead, likely after the computation, compute wannier function in the supercell. Maybe for output purpose.

If you want to do a supercell computation, instead of using "supercell" you have to change
acell or rprim (or both)
natom
xred or xangst ...
And then, if nothing breaks symmetry, add
"checkprim 0"

Then you will really use a supercell.

Regards

PMA

On Nov 24, 2007 1:58 AM, <tyoung@ippt.gov.pl> wrote:

Hello Users.

I am trying to work with a 2X2X2 crystal super cell, where 1 is the unit cell.
Everything works great for a unit cell! For the supercell I use the command

supercell 2*1    # creates a 2x2x2 super cell from primative cell

for a wurtzite structure to create a supercell. This I am sure is correct.
I cannot find any evidence in the output file to show ABINIT knows I want to make super cell. He is using alot more memory for super cell than unitcell... so I suppose it is working, but how to be sure?
I've tried "grep -Rv supercell my_output.file" ...and nothing. How to check?

Sorry for such a naive question; I am a little baffled.   :-)

Best,
  Toby

-- 
Pierre-Matthieu Anglade