meisam aghtar wrote: > I didn?t change any parameters and they are in default mode.
really? in your earlier post, you mentioned that > I changed some parameters such as Kpoint,con-thr , mixing method , > mixing-beta ,ecutrho, etc but it didn?t work. anyway: > What should I do? you should read the following section: http://www.quantum-espresso.org/wiki/index.php/Troubleshooting_(PWscf)#self-consistency_is_slow_or_does_not_converge in particular the second paragraph, since it looks to me very likely that your system can become metallic in some steps of the calculation, so without a small broadening it will never converge Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
