[Pw_forum] an error during running pw input of zigzag nanotube

[Hande Ustunel]

Hi,

As suggested in another post in reply to your previous question, the z
coordinates of your atoms are incorrect. Your system is not really periodic
and for this reason atoms coincide when the code imposes PBC. It's best to
always visualize your input before starting the run, which you can do very
conveniently by using xcrysden. Do

    xcrysden --pwi <your-input>

and then by typing shift-n bring up a dialog that allos you to adjust the
number of units drawn in each direction. You'll see (and xcrysden will
complain) that your atoms are on top of each other.

Best of luck,
Hande

On Tue, 27 Nov 2007, meisam aghtar wrote:

> Hi
> first
> thanks hande Hande Ustunel for your response
> second
> I have a problem during running the pw input for a (5,0) nanotube.
> 
> 
> &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'restart' ,
>                       outdir = '/home/meisam/projhe/5-0/apoint/scratch/' ,
>                   pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' ,
>                       prefix = 'cnt-scf' ,
>  /
>  &SYSTEM
>                        ibrav = 4,
>                    celldm(1) = 20,
>                    celldm(3) = 0.282460,
>                          nat = 20,
>                         ntyp = 1,
>                      ecutwfc = 30 ,
>  /
>  &ELECTRONS
>               
>  
> /
> ATOMIC_SPECIES
>     C   12.00000  C.pz-vbc.UPF
> ATOMIC_POSITIONS angstrom
>     C      1.957217600    0.000000000    0.000000000
>     C      1.583422300    1.150423600    0.710000000
>     C      0.604813500    1.861424500    0.000000000
>     C     -0.604813500    1.861424500    0.710000000
>     C     -1.583422300    1.150423600    0.000000000
>     C     -1.957217600    0.000000000    0.710000000
>     C     -1.583422300   -1.150423600    0.000000000
>     C     -0.604813500   -1.861424500    0.710000000
>     C      0.604813500   -1.861424500    0.000000000
>     C      1.583422300   -1.150423600    0.710000000
>     C      1.583422300    1.150423600    2.130000000
>     C      0.604813500    1.861424500    2.840000000
>     C     -0.604813500    1.861424500    2.130000000
>     C     -1.583422300    1.150423600    2.840000000
>     C     -1.957217600    0.000000000    2.130000000
>     C     -1.583422300   -1.150423600    2.840000000
>     C     -0.604813500   -1.861424500    2.130000000
>     C      0.604813500   -1.861424500    2.840000000
>     C      1.583422300   -1.150423600    2.130000000
>     C      1.957217600    0.000000000    2.840000000
> K_POINTS automatic
>   1 1 14   1 1 1
> error :
> Self-consistent Calculation
>      iteration #  1
>      ecut=    30.00 ryd     beta=0.70
>      
> Davidson diagonalization with overlap
>  IOS = 36
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from davcio : error #        10
>      i/o error in davcio
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> 
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-- 
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