[Pw_forum] phonon calculation

[Paolo Giannozzi]

The most obvious explanation for a "davcio" problem is insufficient
disk space. You should first of all understand if it is reproducible,
if it happens on other machines, etc. Also note that non-collinear
spin-orbit phonon calculations are a relatively recent implementation.
You may have better luck with a more recent version of QE.

P.

On Dec 19, 2012, at 12:00 , farouk boutaiba wrote:

>
>
> 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
>
>
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---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222