Dear Saswata: your calculation is not converged. Reduce DM.MixingWeight; try DM.NumberPulay 2 Moreover check if you'd need more than one k-point, in order to get convergence of forces.
Good luck, Andrei Postnikov +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] ------ http://www.home.uni-osnabrueck.de/apostnik/ --+ On Wed, 28 Mar 2007, Saswata Bhattacharya wrote: | dear frnds, | i have got a problem where with the siesta run i have optimized force on the atoms very easily,but the total energy is not optimized.this should not be the normal case as force is the derivative of energy..i am attaching both the input .fdf file and output .out file so that with these u can make comment and with this i will be greatly benefitted.please tell me what do i need to do to get the energy optimized. | regards, | Saswata | | | --------------------------------- | Heres a new way to find what you're looking for - Yahoo! Answers
