Dear Neel, I only wish to add one remark to what has been already said by Sreekar and Gabriele.
> ecutwfc = 40.0 you have specified ecutwfc, but not ecutrho, which will be set to 4*ecutwfc=160Ry. Nevertheless, as you are using ultrasoft pseudopotential your choice is not very wise; you can probably decrease ecutwfc a bit (like 25-30%), but your definitely should increase ecutrho consistently (about 8-12 times ecutwfc). best regards. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
