[Pw_forum] Fortran runtime error

[TAE BUM LEE]

Hi,

I am trying to calculate slab model of ZnO crystal using quantum-espresso on
my PC (ubuntu 9.0)
For small size (1x1x1 or 2x2x1) slab cell doesn't have any problem to finish
typical scf calculation while 3x3x1 slab model generates following odd error
message. Does anybody has same problem before? Any suggestion will be
helpful too.

Regards,
TaeBum

taebum at Aubie:~/Documents/QE/ZNO$ pw.x < large.in > large.out &
[1] 2808
taebum at Aubie:~/Documents/QE/ZNO$ At line 556 of file read_cards.f90
Fortran runtime error: Bad real number in item 1 of list input

[1]+  Exit 2                  /usr/local/bin/espresso-4.0.5/bin/pw.x <
large.in > large.out


F.Y.I, here is my input.

 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = '.' ,
                  pseudo_dir = '/home/taebum/espresso/pseudo' ,
                      prefix = 'large' ,
               forc_conv_thr = 0.0001 ,
                       nstep = 5000 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 4,
                           A = 9.7482 ,
                           B = 9.7482 ,
                           C = 15.6114 ,
                       cosAB = -0.5 ,
                       cosAC = 0.0 ,
                       cosBC = 0.0 ,
                         nat = 36,
                        ntyp = 2,
                     ecutwfc = 40.0 ,
                     ecutrho = 320 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   Zn   65.41000  Zn.pbe-van.UPF
    O   16.00000  O.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
   Zn   -0.0000162470    1.8760513450    0.0000000000
    O   -0.0000162470    1.8760513450    1.9883719800
   Zn    1.6244887890    0.9380116020    2.6019000000
    O    1.6244887890    0.9380116020    4.3972110000
   Zn   -1.6247162470    4.6901142920    0.0000000000
    O   -1.6247162470    4.6901142920    1.9883719800
   Zn   -0.0002112110    3.7520745490    2.6019000000
    O   -0.0002112110    3.7520745490    4.3972110000
   Zn   -3.2494162470    7.5041772390    0.0000000000
    O   -3.2494162470    7.5041772390    1.9883719800
   Zn   -1.6249112110    6.5661374960    2.6019000000
    O   -1.6249112110    6.5661374960    4.3972110000
   Zn    3.2493837530    1.8760513450    0.0000000000
    O    3.24938375Zn    1.8760513450    1.9883719800
   Zn    4.8738887890    0.9380116020    2.6019000000
    O    4.8738887890    0.9380116020    4.3972110000
   Zn    1.6246837530    4.6901142920    0.0000000000
    O    1.62468375Zn    4.6901142920    1.9883719800
   Zn    3.2491887890    3.7520745490    2.6019000000
    O    3.2491887890    3.7520745490    4.3972110000
   Zn   -0.0000162470    7.5041772390    0.0000000000
    O   -0.0000162470    7.5041772390    1.9883719800
   Zn    1.6244887890    6.5661374960    2.6019000000
    O    1.6244887890    6.5661374960    4.3972110000
   Zn    6.4987837530    1.8760513450    0.0000000000
    O    6.49878375Zn    1.8760513450    1.9883719800
   Zn    8.1232887890    0.9380116020    2.6019000000
    O    8.1232887890    0.9380116020    4.3972110000
   Zn    4.8740837530    4.6901142920    0.0000000000
    O    4.87408375Zn    4.6901142920    1.9883719800
   Zn    6.4985887890    3.7520745490    2.6019000000
    O    6.4985887890    3.7520745490    4.3972110000
   Zn    3.2493837530    7.5041772390    0.0000000000
    O    3.24938375Zn    7.5041772390    1.9883719800
   Zn    4.8738887890    6.5661374960    2.6019000000
    O    4.8738887890    6.5661374960    4.3972110000
K_POINTS automatic
  1 1 1   1 1 1


-- 
########################################
TAE BUM LEE
Dept. Chem. & Biochem
Auburn Univ. AL. 36849
TEL.: 334-844-6912
e-mail: taebumlee at gmail.com
########################################
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