Hi I think your z coordinates are wrong, they are in units of lattice constants.
Try to use angstrom as input coordinates - you will see errors much easier. BTW, you only need 1 k-point in the non-repeating directions, as long yuo are not interested in bundling effects. The ectuwfc looks also very small for C, did you check convergence ? Cheers Marcel ________________________________________________________________________ Marcel Mohr Institut f?r Festk?rperphysik, TU Berlin marcel(at)physik.tu-berlin.de Sekr. EW 5-4 TEL: +49-30-314 24442 Hardenbergstr. 36 FAX: +49-30-314 27705 10623 Berlin On Tue, 27 Nov 2007, meisam aghtar wrote: > 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/
