Hi Eyvarz,
Thanks for your message. Yes, I did this way before. However, when I checked the output, the crystal axes (cart. coord. in units of a_0) are still the same ones as defined in the input_PW, i.e: V1 = a/2(1,-1,c/a), V2=a/2(1,1,c/a), V3=a/2(-1,-1,c/a) If use these vectors to duplicate the structure e.g in z-direction (make supercell to see how it looks like), the duplicated structure lie in wrong direction (as I doubted). This makes sense since the original structure has the crystal axes as: p1=(a,0,0), p2=(0,a,0), and p3=(a/2, a/2, c/2). I think another way to have the consistency is to project the original structure to the crystal axes used in QE . Then use the resulting structure for the input_PW. (I thought by simply changing the primitive vectors in the code would be faster if I knew where it is :-)). Let me try this way and see how it goes. Best, Trinh > Hi, > > --- On Wed, 1/27/10, vtmtrinh at caltech.edu <vtmtrinh at caltech.edu> wrote: > >> Therefore, I cannot use the current coordinates that I have >> for the input to run pw.x. > > You can use "angstrom" keyword in Atomic_Positions if you have them in > Cartesian and Angstrom, or "alat" - again, Cartesian, but wrt the lattice > parameter a_0. > > Bests, > Eyvaz. > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
