[Pw_forum] zigzag nanotube input error

[meisam aghtar]

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/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071127/6d4b7f43/attachment-0001.htm