On Fri, October 16, 2009 03:24, Q.J.Wang wrote: > The problem is when I redo the relaxation ,the value of 'Total force'and > the 'P' become large in every bfgs cycle .And at last shows error :
I see. Apart from a wacky initial configuration (you should check with xcrysden..) I suspect you might have used the same outdir and prefix for the two calculations, this usually produces some funny problems, can you check? regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
