[Pw_forum] zigzag nanotube input error

[Marcel Mohr]

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/