[Pw_forum] "Wrong atomic coordinates" message

[Roberto G. A. Veiga]

Hello, all:

I'm trying to do a variable cell geometry optimization of a carbon nanotube with "pw.x". My input follows:

---------------------------------------------------------------------------------------

 &CONTROL
                       title = 'nanotubo' ,
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = '~/pw-calc/nanotubos/8x0/outdir/' ,
                      wfcdir = '~/pw-calc/nanotubos/8x0/wfcdir/' ,
                  pseudo_dir = '~/pw-calc/pseudo/' ,
                      prefix = 'nanotubo' ,
                     disk_io = 'default' ,
                   verbosity = 'default' ,
               etot_conv_thr = 1D-8 ,
               forc_conv_thr = 1D-4 ,
               ekin_conv_thr = 1D-4 ,
                       nstep = 200 ,
 /
 &SYSTEM
                       ibrav = 8,
                           A = 4.32 ,
                           B = 13.00 ,
                           C = 16.0 ,
                         nat = 64,
                        ntyp = 1,
                     ecutwfc = 40.0 ,
 /
 &ELECTRONS
            electron_maxstep = 100,
                    conv_thr = 1D-4 ,
             diagonalization = 'cg' ,
            diago_cg_maxiter = 200,
 /
 &IONS
                ion_dynamics = 'damp' ,
 /
 &CELL
               cell_dynamics = 'damp-pr' ,
                       wmass = 400 ,
 /
ATOMIC_SPECIES
    C   12.01070  C.pbe.uspp 
ATOMIC_POSITIONS angstrom 
    C     0.0000000     0.0000000     3.1756544
    C     0.7200000     1.2152703     2.9339221
    C     0.0000000     2.2455268     2.2455268
    C     0.7200000     2.9339221     1.2152703
    C     0.0000000     3.1756544     0.0000000
    C     0.7200000     2.9339221     1.2152703
    C     0.0000000     2.2455268     2.2455268
    C     0.7200000     1.2152703     2.9339221
    C     0.0000000     0.0000000     3.1756544
    C     0.7200000    -1.2152703     2.9339221
    C     0.0000000    -2.2455268     2.2455268
    C     0.7200000    -2.9339221     1.2152703
    C     0.0000000    -3.1756544     0.0000000
    C     0.7200000    -2.9339221     1.2152703
    C     0.0000000    -2.2455268     2.2455268
    C     0.7200000    -1.2152703     2.9339221
    C     2.1600000     1.2152703     2.9339221
    C     2.8800000     2.2455268     2.2455268
    C     2.1600000     2.9339221     1.2152703
    C     2.8800000     3.1756544     0.0000000
    C     2.1600000     2.9339221     1.2152703
    C     2.8800000     2.2455268     2.2455268
    C     2.1600000     1.2152703     2.9339221
    C     2.8800000     0.0000000     3.1756544
    C     2.1600000    -1.2152703     2.9339221
    C     2.8800000    -2.2455268     2.2455268
    C     2.1600000    -2.9339221     1.2152703
    C     2.8800000    -3.1756544     0.0000000
    C     2.1600000    -2.9339221     1.2152703
    C     2.8800000    -2.2455268     2.2455268
    C     2.1600000    -1.2152703     2.9339221
    C     2.8800000     0.0000000     3.1756544
    C     4.3200000     2.2455268     2.2455268
    C     5.0400000     2.9339221     1.2152703
    C     4.3200000     3.1756544     0.0000000
    C     5.0400000     2.9339221     1.2152703
    C     4.3200000     2.2455268     2.2455268
    C     5.0400000     1.2152703     2.9339221
    C     4.3200000     0.0000000     3.1756544
    C     5.0400000    -1.2152703     2.9339221
    C     4.3200000    -2.2455268     2.2455268
    C     5.0400000    -2.9339221     1.2152703
    C     4.3200000    -3.1756544     0.0000000
    C     5.0400000    -2.9339221     1.2152703
    C     4.3200000    -2.2455268     2.2455268
    C     5.0400000    -1.2152703     2.9339221
    C     4.3200000     0.0000000     3.1756544
    C     5.0400000     1.2152703     2.9339221
    C     6.4800000     2.9339221     1.2152703
    C     7.2000000     3.1756544     0.0000000
    C     6.4800000     2.9339221     1.2152703
    C     7.2000000     2.2455268     2.2455268
    C     6.4800000     1.2152703     2.9339221
    C     7.2000000     0.0000000     3.1756544
    C     6.4800000    -1.2152703     2.9339221
    C     7.2000000    -2.2455268     2.2455268
    C     6.4800000    -2.9339221     1.2152703
    C     7.2000000    -3.1756544     0.0000000
    C     6.4800000    -2.9339221     1.2152703
    C     7.2000000    -2.2455268     2.2455268
    C     6.4800000    -1.2152703     2.9339221
    C     7.2000000     0.0000000     3.1756544
    C     6.4800000     1.2152703     2.9339221
    C     7.2000000     2.2455268     2.2455268          
K_POINTS automatic 
  8 1 1   0 0 0 

---------------------------------------------------------------------------------------

With this input, I'm getting the following error message:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from setup : error #         1
     Wrong atomic coordinates 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

What's going on?

Regards,

Roberto



       
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