The ABINIT Users Mailing List ( CLOSED )

[Petr Šesták <sestak@kn.vutbr.cz>]

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

Attachment: full_relax_v1.14.pl
Description: Perl program

Attachment: rel-script-princip.pdf
Description: Adobe PDF document

abinit_config.in
abinit_config.out
abinit_configi
abinit_configo
abinit_config
22-Ti.GGA.fhi
28-Ni.GGA.fhi