[Pw_forum] erro wrong attomic cordinates for 5-0 nanotub

[meisam aghtar]

Dear all
during optimizing the a lattice in a zigzag nanotube there was a problem , the run for celldm(1) is done but for the upper cell dimensions it stops and the error is : wrong atomic cordinates. of cours in the output file of the former is written : davidson diagnolization with overlap . I don't know if it makes problem.
input:
&CONTROL
                 calculation = 'scf' ,
                restart_mode = 'restart' ,
                      outdir = '/home/meisam/projhe/5-0/band/scratch/' ,
                  pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' ,
                      prefix = 'cnt18-scf' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 18,
                   celldm(3) = 0.447232826,
                         nat = 25,
                        ntyp = 1,
                     ecutwfc = 30 ,
 /
 &ELECTRONS
 /
ATOMIC_SPECIES
    C   12.00000  C.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
    C      1.958200000    0.000000000   -1.420000000
    C      0.605100000    1.862300000   -1.420000000
    C     -1.584200000    1.151000000   -1.420000000                                                   
    C     -1.584200000   -1.151000000   -1.420000000
    C      0.605100000   -1.862300000   -1.420000000
    C      1.584200000    1.151000000   -0.710000000
    C     -0.605100000    1.862300000   -0.710000000
    C     -1.958200000    0.000000000   -0.710000000
    C     -0.605100000   -1.862300000   -0.710000000
    C      1.584200000   -1.151000000   -0.710000000
    C      1.584200000    1.151000000    0.710000000
    C     -0.605100000    1.862300000    0.710000000
    C     -1.958200000    0.000000000    0.710000000
    C     -0.605100000   -1.862300000    0.710000000
    C      1.584200000   -1.151000000    0.710000000
    C      1.958200000    0.000000000    1.420000000
    C      0.605100000    1.862300000    1.420000000
    C     -1.584200000    1.151000000    1.420000000
    C     -1.584200000   -1.151000000    1.420000000
    C      0.605100000   -1.862300000    1.420000000
    C      1.958200000    0.000000000    2.840000000
    C      0.605100000    1.862300000    2.840000000
    C     -1.584200000    1.151000000    2.840000000
    C     -1.584200000   -1.151000000    2.840000000
    C      0.605100000   -1.862300000    2.840000000
K_POINTS automatic
  1 1 14   1 1 1


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