[Wien] c/a optimization error

puday at iitk.ac.in puday at iitk.ac.in
Wed Jan 26 07:25:21 CET 2011


Dear Prof Blaha and wien2k user
I am doing volume optimization for a tetragonal structure. First I have
done volume optimization along with force minimization.Then I am doing c/a
optimization for each volume(-4,-2,0,+2,+4).While doing c/a optimization
along with force minimization for -4%, -2% and 0% c/a structure,it is
working fine but for +2%  c/a structure it is giving this kind of error
and program is stopped.This happened two times.

----------------------------------------------------------------------------
   lapw0 -p    (11:13:06) starting parallel lapw0 at Wed Jan 26 11:13:06
IST 2011
-------- .machine0 : processors
running lapw0 in single mode
**  lapw0 crashed!
5.880u 0.093s 0:06.08 98.1%     0+0k 0+0io 17pf+0w
error: command   /home1/puday/WIEN2K90/lapw0para lapw0.def   failed

   stop error
----------------------------------------------------------------------------

If I see the error in "min.error" file then it is showing

STOP in MINI, FORCES small

What should I do now?
Any help will be highly appreciated.


Regards,
Uday Bhanu Paramanik
Dept.of Physics
IIT Kanpur
India


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