On Wednesday, February 8, 2017 5:46:25 PM CET Louis Fry-Bouriaux wrote: > In your last email you mentioned the field 'pdir', I have not been able > to find this in the documentation, is this what you meant?
It is the internal name of a variable in the subroutine that computes the macroscopic polarisation, but I think it is always gdir in the end. > as this is where the error is when I use other than gdir=3 (I added ln 364 > to identify what fails exactly) I never did this myself, but from the code expects strings of k-points, one after each other. Each string is formed by nppstr k-points, aligned in the direction gdir; there can be as many string as you want, in principle to form a grid in the two directions orthogonal to gdir. Maybe in the case gdir=3 these string are formed "spontaneously" when using k- points automatic, but it does not work in the other cases. The polarisation (berry=.true.) and the electric field (lefield=.true.) codes are very similar, but not identical, in theory the second is more general, I'm not too familiar with either. I've noticed that you set nosym=.false., I'm quite sure that that swith is overridden with lefield, but to be sure, could you try to sisable it? _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
