On 04/06/2013 08:01 AM, Bramha Pandey wrote: > ecutwfc = 65, > ecutrho= 720, > nr1=120, nr2=120, nr3=120, >>>>firstly i have taken it 80x80x80 > nr1s=100, nr2s=100, nr3s=100, >>> and 40x40x40 but same error
Dear Bramha, why are you setting the nrXX parameters by hand? Normally they are determined by ecutwfc and ecutrho; it is not necessary to specify them unless you are missing some symmetry operation, and even then only as little as possible. The values yuou are (were) setting are 3 (2) times larger than the default.. Does the code work properly if you let nrXX alone? best -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
