[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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