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