[Pw_forum] phonon calculation

[Bramha Pandey]

On Wed, Dec 19, 2012 at 4:30 PM, farouk boutaiba <boutaiba_f at yahoo.fr>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/'
>
> Here i can see your out directory which is not same as given in &inputph.

>  /
>  &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?
>
> Everyone can help you except you can give your proper affiliation.

> Sincerely,
>
> BOUTAIBA Farouk
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121219/a04593e3/attachment.html>