Dear ali kazempour:
> entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > -90.60 > -0.00062585 0.00000003 0.00000000 -92.07 0.00 0.00 > 0.00000003 -0.00062585 0.00000000 0.00 -92.07 0.00 > 0.00000000 0.00000000 -0.00059589 0.00 0.00 -87.66 I notice that the stress is "*P= -90.60*". I think this value indicates that your structure do not find equilibrium. What is the value of "*press_conv_thr*" when you use vc-relax to optimize the lattice constant? What is the value of "*K_POINTS*" for your different calculations? I think you need to give input and output files for your calculations. ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090820/16abcf77/attachment-0001.htm
