Gabriele Sclauzero wrote: > > Mehrnaz Anvari wrote: >> I used new version of pakage (espresso-4.0.5) as you told me & the error >> was disappeared. I performed Eyvaz suggestion too, I mean that I used >> different grids (for nq1,nq2,nq3) for instance 2 2 2 , 4 4 4, 4 4 >> 2,...but the error existed in all of these cases. > > First of all, I don't understand why your k-point grid is not 2D (i.e. nkx, > nky, 1) if you > want to study graphite.
Sorry, I meant graphene, not graphite, obviuosly... GS > >> Finally I couldn't >> understand main reason of this error. when I open the dyn0 file I see >> only kpoints with high symmetry, so it means that the program could >> indicate the symmetry of system but in the following it could'nt keep >> all of them it is so strange(?) > > Be carefull that until a recent change in the CVS version the ph.x was > overwriting pw.x > data in the .save directory, so that if you do successive ph.x calculations > without making > a copy of that directory it may not work. > > Now I will try some of your problematic k-points grids and let oyu know if > they work with > the CVS version. > > GS > >> >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
