Dear Jan, Looking at your input files it seems that you have a normal Fd-3m, with the atomic positions writen in crystal units. Anyway, for runing pw is better to change the cell with
v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0) (invertible) that is: CELL_PARAMETERS cubic -0.5 0.0 0.5 0.0 0.5 0.5 -0.5 0.5 0.0 but this not a problem of the converter, i think, is more related to the convention chosen. Moh! Why you need to transform to hexagonal 166? bests Layla Quoting Jan Gryko <gryko at jsu.edu>: > > I am sorry, I did not attach abinit and QE files with my previous > msg. Here they are. > > Hello, > > I am trying to convert ABINIT files into QE using QE-ABINIT Perl > script. Attached are: Abinit input (Na6Si34.inp) > and converted QE file Na6Si34.pw.in. I had to modify Na6Si34.pw.in > by adding Na and Si symbols, as the Perl > script does not recognize atom types. However, inspecting > Na6Si34.pw.in with xcrysden file I see that > atomic positions are incorrect. > Even correcting CELL_PARAMETERS (last line should be probably 0.5 0.5 > 0, instead of 0.5 0 0, am I > correct?) results in an incorrect structure. I also tried to > directly specify trigonal lattice, > ibrav = 5 > celldm(1) = 19.536 > celldm(4) = 0.5 > > but the resulting atomic positions are also incorrect. The cell > coordinates in the ABINIT file are > obtained using PowderCell free program, by transforming space group > 227,setting 1 into trigonal > group 166, setting 2, i.e. transforming cubic a,b,c, axes into > A=1/2(b+c), B=1/2(a+c) C=1/2(a+b) and > shifting origin by (-1/8, -1/8, -1/8). > > Reading INPUT_PW Doc file I see that trigonal axes used by QE are > v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz). Shall I > transform my coordinates into > the (v1, v2, v3) axes? > > Thank you for your advice, > > Jan Gryko > Jacksonville State University > 232-C Martin Hall > Jacksonville, Al 36265 > 256-782-5218 > 256-782-5336 fax > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. L. Martin-Samos tel. +39 040 3787 429 CNR-DEMOCRITOS and International School for Advanced Studies (ISAS-SISSA) via Beirut 2-4 34151 Trieste Italy ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
