hi I had a problem during runing the pw input of (5,0) nanotube . the input and the error is in following. another problem is that I dont know wich parameters should be in a pw input for a nanotube. &CONTROL calculation = 'scf' , restart_mode = 'restart', outdir = '/home/meisam/projhe/5-0/band/ scratch/' pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/', prefix = 'cnt-scf' , / &SYSTEM ibrav = 4, celldm(1) = 19, celldm(3) = 0.282460, nat = 20, ntyp = 1, ecutwfc = 30, / &ELECTRONS / ATOMIC_SPECIES C 12.00000 C.pz-vbc.UPF ATOMIC_POSITIONS alat C 0.194660000 0.000000000 0.000000000 C 0.157490000 0.114420000 0.070620000 C 0.060150000 0.185130000 0.000000000 C -0.060150000 0.185130000 0.070620000 C -0.157490000 0.114420000 0.000000000 C -0.194660000 0.000000000 0.070620000 C -0.157490000 -0.114420000 0.000000000 C -0.060150000 -0.185130000 0.070620000 C 0.060150000 -0.185130000 0.000000000 C 0.157490000 -0.114420000 0.070620000 C 0.157490000 0.114420000 0.211850000 C 0.060150000 0.185130000 0.282460000 C -0.060150000 0.185130000 0.211850000 C -0.157490000 0.114420000 0.282460000 C -0.194660000 0.000000000 0.211850000 C -0.157490000 -0.114420000 0.282460000 C -0.060150000 -0.185130000 0.211850000 C 0.060150000 -0.185130000 0.282460000 C 0.157490000 -0.114420000 0.211850000 C 0.194660000 0.000000000 0.282460000 K_POINTS automatic 2 2 14 1 1 1 erro : Starting configuration read from file cnt-scf.save Failed to open file cnt-scf.save Using input configuration
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from setup : error # 1 Wrong atomic coordinates %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ____________________________________________________________________________________ Be a better pen pal. Text or chat with friends inside Yahoo! Mail. See how. http://overview.mail.yahoo.com/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071127/6d4b7f43/attachment-0001.htm