[Pw_forum] write a xsf file using pwi2xsf.sh

dt378 at bath.ac.uk dt378 at bath.ac.uk
Thu Feb 9 14:00:16 CET 2012


I have just started to use Espresso so I apologise if my question is a  
bit silly.
I would like to convert my input file in a xsf format but I can't.

This is the error it punch out:
"
chpc-aw7:zns davidetiana$ ~/espresso-4.3.2/pwtools/pwi2xsf.sh zns1.in
At line 426 of file pwi2xsf.f
Fortran runtime error: End of file
"
where am I wrong?
Thank a lot


this is my input:
" &control
     calculation='scf',
     title='Molecule1',
     wf_collect=.true.,
     outdir='./',
     etot_conv_thr=1.0d-4,
     forc_conv_thr=1.0d-3,
     pseudo_dir='/Users/davidetiana/espresso-4.3.2/pseudo',
  /
  &system
    ibrav=6,
    celldm(1)=15.0
    celldm(3)=9.66
    nat=23,
    ntyp=6,
    tot_charge=0.0,
    ecutwfc=25.0,
    ecutrho=200.0,
    nosym=.false.,
    nosym_evc=.false.,
    london=.true.,
    london_s6=0.75,
    london_rcut=200,
  /
  &electrons
    electron_maxstep=80,
    conv_thr=1.0d-6,
    mixing_mode='plain',
    mixing_beta=0.7,
    mixing_ndim=8,
    mixing_fixed_ns=0,
    diagonalization='david',
  /
  ATOMIC_SPECIES
   H  1.01 H.pbe-van_ak.UPF
   C  12.0 C.pbe-van_ak.UPF
   N  14.01 N.pbe-van_ak.UPF
   Na 22.99 Na.pbe-sp-van_ak.UPF
   S  32.07  S.pbe-van_bm.UPF
   Zn 65.39   Zn.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS {crystal}
C  0.448640  0.000000  0.327710
C  0.551360  0.000000  0.327710
C  0.602730  0.000000  0.189640
C  0.397270  0.000000  0.189640
C  0.551190  0.000000  0.051810
C  0.448810  0.000000  0.051810
H  0.559910  0.164660  0.636860
H  0.440090  0.164660  0.636860
H  0.500000  0.163500  0.798940
H  0.678730  0.000000  0.189520
H  0.321270  0.000000  0.189520
N  0.500000  0.139320  0.690820
Na  0.274970  0.000000  0.68946
Na  0.725030  0.000000  0.68946
S   0.610260  0.000000 -0.11137
S   0.389740  0.000000 -0.11137
S   0.390650  0.000000  0.49147
S   0.609350  0.000000  0.49147
Zn  0.500000  0.000000  0.69076
H   0.440090 -0.164660  0.63686
H   0.559910 -0.164660  0.63686
H   0.500000 -0.163500  0.79894
N   0.500000 -0.139320  0.69082
K_POINTS {automatic}
4 4 4 0 0 0





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