[Pw_forum] zigzag nanotube input error
Marcel Mohr
marcel at physik.tu-berlin.de
Tue Nov 27 12:19:20 CET 2007
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 für Festkörperphysik, 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/
More information about the Pw_forum
mailing list