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["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

Thanks Petr, this is great. I hope someone will be able to include it as a new form of optcell in abinit (so we don't have to deal with scripting). Is this ok with you? And have you considered doing it yourself?

I have mainly looked at the pdf summary so far. It appears quite similar to the standard way of updating the rprim, apart perhaps from the compliance tensor bit. Is this what you fix in order to keep certain axes constant and not others in the monoclinic case? Otherwise, how do you determine which vectors you want to keep fixed and which will relax? I didn't find a line which zeros certain elements of the delta stress tensor (probably all but the 33 one).

Your i,j indices are in cartesian coordinates?

cheers, and Happy New Year

Matthieu

On Wed, Jan 7, 2009 at 3:47 PM, Petr Šesták <sestak@kn.vutbr.cz> wrote:

Hi Matthieu and P. Ganesh,

In the attachement I am sending you my relaxation script (Perl) along with my input files (for better understanding) and the schematic diagram of the entire relaxation cycle. I apologize for the delay in my response (caused by the Chrismas). If you need any further clarification do not hesitate to contact me.

If I clearly understood the PGanesh question why did I not make a relaxation of ionic position, so the anwser is as you have written - the ionic positions were given by the crystal symetry. I had only two atoms in the basis. Now I am doing some computations on a more complicated structure and I am planing to extend this script by a posibillity of full relaxation (by alternating the translating vectors relaxations and the relaxations of ionic positions).

To the second question "about changing the RPRIM according to stress tensor from previous computation": This procedure can be seen in the script and the increments of RPRIM values are also affected by the convergence parameter (see the array @du).

Best regards

Ing. Peter Sestak
Institute of Physical Engineering
Faculty of Mechanical Engineering
Brno University of Technology


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22-Ti.GGA.fhi
28-Ni.GGA.fhi

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
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Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500