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 -------------- next part -------------- A non-text attachment was scrubbed... Name: Na6Si34.inp Type: application/octet-stream Size: 3669 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100505/0dbc1f3d/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: Na6Si34.pw.in Type: application/octet-stream Size: 1307 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100505/0dbc1f3d/attachment-0003.obj
