In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu <udayagiri3 at gmail.com> ha scritto:
> Dear all > I did convergence tests for chromium. The ecut value i obtained for > energy converged to 1mRyd is 60Ryd! which i believe is very high for an > Ultra Soft PP can somebody tell me if i am doing something wrong. Given > below are my > sample input file and ecut vs total energy. Dear Udayagiri, what about the cutoff for charge density? One good procedure to find a nicely converged cutoff is to increase ecutwfc until it converges than set ecutrho to 4*ecutwfc and reduce ecutwfc keeping ecutrho fixed. Maybe you can fix ecutrho to 240 and see how low you can go with 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/
