[Pw_forum] phonon calculation

[farouk boutaiba]

Dear all,
 
I try to calculate phonon for LiAu compound with QE 4.3.1.

The input file are:
---------------------------------------------------------------------
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='LiAu',
tprnfor = .true.,
tstress =.true.,
pseudo_dir = '/root/espresso-4.3.1/pseudo/',
outdir='/home/lpmf/tmp/'
/
&system
ibrav=  2, celldm(1) =11.97, nat=  4, ntyp= 2,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
degauss=0.02,
smearing='mp',
ecutwfc =80.0,
ecutrho =240.0,
/
&electrons
mixing_beta = 0.7,
conv_thr =  1.0d-8
/
ATOMIC_SPECIES
Li
6.941  Li.pz-mt_fhi.upf
Au  196.96  Au.pz-mt_fhi.upf
ATOMIC_POSITIONS
Li 0.00 0.00 0.00
Au 0.25 0.25 0.25 
Au 0.50 0.50 0.50
Li 0.75 0.75 0.75
K_POINTS AUTOMATIC
4 4 4 1 1 1
-------------------------------------------------------------------------------
and:

phonons of AlAs
&inputph
tr2_ph=1.0d-14,
prefix='LiAu',
ldisp=.true.,
nq1=4, nq2=4, nq3=4
amass(1)=06.941,
amass(2)=196.96,
outdir='/root/tmp/',
fildyn='LiAu.dyn',
/
---------------------------------------------------------------------------------
For the first q-point it works, but for the last 5 q-points, i get the following error message:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error #   21
error while writing to file 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping 

Can someone help
me?

Sincerely,

BOUTAIBA Farouk
Laboratory of Material 
University of Science and Technology of Oran
31000 Oran Algeria
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