On Fri, October 9, 2009 09:26, Manoj Srivastava wrote: > which is one order of magnitude smaller than before :) but the KE cutoff > is ridiculously high! I also increase k points with keeping KE cutoff 50 > Ry, and that gave me -
Your initial choice of k-point grid is not very wise: as you cell is much longer in the x and y direction than in the z direction you will need more points in z than in x and y. I would say about 2 - 3 times as many. e.g. you could choose: K_POINTS automatic 6 6 14 0 0 0 > Gabriele: Would you mind to tell me how can i get rid of FFT > incompatibility issue? I just told you, in my previous email. Yet I don't think it's a good idea, and the forces won't be zero anyway. Your lattice have lower symmetry than the FCC lattice (it is actually a supercell), hence you can only have zero forces up to the numerical accuracy. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
