dear firstly, thank you for attention to my message, for the input file i have prepared the input file for ZnS material (wurtzite structure) using the pwgui '4 version, i have enter the structure parameters ( a and c lattice parameters) as well as the other parameters ( pseudo potential, cuttoff energy, ;.......etc) and i have visualized the input structure using xcrysden software and the unit cell is perfectly created, but the problem is the creation of supercell because i would do DFT calculation on supercell with differents atom number such as ; 2x2x2 or 3x3x3 but i don't know i should do to realise this using pwgui for this reason i would ask some help if it is possible. for the pw.x and ph.x the line command was: pw.x <ZnS.scf.in> ZnS.scf.out and the same for phononcalculations but no thing happen thank you best regards
2010/1/28 Ngoc Linh Nguyen <nnlinh at sissa.it> > Can you specify more detail about input file of your models, and tell us > how did you run command lines for pw.x and ph.x. > > Linh > > > patriot pershing wrote: > > dear please: > > i'm a new user of espesso code , i wold do supercell calculations and > > i haven't arived to create a supercell wih the needed diensions ( ex: > > 3x3x2) using pwgui for this reason iwould ask if some one can help me. > > in he other side i have a problem whe i would excute the code or post > > processing tools using line command ( pw.x <file.in <http://file.in>> > > file.out or ph.x ..) this doin't work ( but pw.x work using pwgui > > perfectly) > > thanks for all > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100201/bdb409db/attachment.htm
