[Pw_forum] zigzag nanotube input error
Hi, If you really have the balnk line between the first and the second atomic coordinates that could be your problem. A more severe problem is that the code failed to read the configuration you meant to restart from. This could be due to the space in the name of your outdir, again of course if you really have it there in your input. As for the parameters, first off, there's a single k point should be enough in the plane perp to the NT axis. To determine the no of kpoints along the axis, you should do a convergence study, increasing the number until you are satisfied with the difference of energy values (or whichever value you are interested in). Same goes for Ecut. You are lucky in that a (5,0) has a substantial gap so you don't have to worry about smearing. Your vacuum value seems a little small to me. I usually leave about 10 A between the closest atoms belonging to neigboring images. But then again you should increase this value a little bit and see if it has any effects. These are all the parameters I can think of. Best wishes, Hande Ustunel 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 12.0 C.pz-vbc.UPF > ATOMIC_POSITIONS alat > C 0.194660.00.0 > > C 0.157490.114420.07062 > C 0.060150.185130.0 > C -0.060150.185130.07062 > C -0.157490.114420.0 > C -0.194660.00.07062 > C -0.15749 -0.114420.0 > C -0.06015 -0.185130.07062 > C 0.06015 -0.185130.0 > C 0.15749 -0.114420.07062 > C 0.157490.114420.21185 > C 0.060150.185130.28246 > C -0.060150.185130.21185 > C -0.157490.114420.28246 > C -0.194660.00.21185 > C -0.15749 -0.114420.28246 > C -0.06015 -0.185130.21185 > C 0.06015 -0.185130.28246 > C 0.15749 -0.114420.21185 > C 0.194660.00.28246 > 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/ -- Hande Ustunel Department of Physics Office 439 Middle East Technical University Ankara 06531, Turkey Tel : +90 312 210 3264 http://www.physics.metu.edu.tr/~hande
[Pw_forum] zigzag nanotube input error
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 12.0 C.pz-vbc.UPF > ATOMIC_POSITIONS alat >C 0.194660.00.0 > >C 0.157490.114420.07062 >C 0.060150.185130.0 >C -0.060150.185130.07062 >C -0.157490.114420.0 >C -0.194660.00.07062 >C -0.15749 -0.114420.0 >C -0.06015 -0.185130.07062 >C 0.06015 -0.185130.0 >C 0.15749 -0.114420.07062 >C 0.157490.114420.21185 >C 0.060150.185130.28246 >C -0.060150.185130.21185 >C -0.157490.114420.28246 >C -0.194660.00.21185 >C -0.15749 -0.114420.28246 >C -0.06015 -0.185130.21185 >C 0.06015 -0.185130.28246 >C 0.15749 -0.114420.21185 >C 0.194660.00.28246 > 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/
[Pw_forum] zigzag nanotube input error
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 12.0 C.pz-vbc.UPF ATOMIC_POSITIONS alat C 0.194660.00.0 C 0.157490.114420.07062 C 0.060150.185130.0 C -0.060150.185130.07062 C -0.157490.114420.0 C -0.194660.00.07062 C -0.15749 -0.114420.0 C -0.06015 -0.185130.07062 C 0.06015 -0.185130.0 C 0.15749 -0.114420.07062 C 0.157490.114420.21185 C 0.060150.185130.28246 C -0.060150.185130.21185 C -0.157490.114420.28246 C -0.194660.00.21185 C -0.15749 -0.114420.28246 C -0.06015 -0.185130.21185 C 0.06015 -0.185130.28246 C 0.15749 -0.114420.21185 C 0.194660.00.28246 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
