[Pw_forum] problem in the phonon computation of Ge

[Stefano de Gironcoli]

epsil=.true. means you want to compute dielectric tensor.
this is only possible if q=(0,0,0).
remove that line in inputph

Stefano de Gironcoli

Shaorui Sun wrote:

>Dear all:
>    When I calculate the phonon of Ge at X point, the ph.x stopped with the follow information:
>------------------------------------------------------------
>
>     Program PHONON    v.2.0.4  starts ...
>     Today is  2Apr2005 at 23:23:23 
>
>     Ultrasoft (Vanderbilt) Pseudopotentials
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from phq_readin : error #         1
>     gamma is needed for elec.field
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     stopping ...
>-------------------------------------------------------------
>   the input file of the pw.x is shown as follows:
>----------------------------------------------------------
>&control
>    calculation='phonon',
>    restart_mode='from_scratch',
>    prefix='Ge-dia'
>    pseudo_dir = '/home/wien2k/pw/pseudo/',
>    outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> /
> &system    
>    ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp= 1,
>    ecutwfc = 40.0
> /
> &electrons
>    mixing_beta = 0.7
>    conv_thr =  1.0d-8
> /
> &phonon
>    xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> /
>
>ATOMIC_SPECIES
> Ge  72.61  Ge.pw91-n-van.UPF
>ATOMIC_POSITIONS
> Ge 0.00 0.00 0.00 
> Ge 0.25 0.25 0.25
>K_POINTS automatic
>  12 12 12   1 1 1
>--------------------------------------------------
>and  the input file of the ph.x is shown as follows:
>-------------------------------------------------------
>phnons of Ge at Gamma
> &inputph
>  tr2_ph=1.0d-14,
>  prefix='Ge-dia',
>  epsil=.true.,
>  amass(1)=72.61,
>  outdir='/biology/wien2k/pwwork/Ge/v0/X/',
>  fildyn='Ge-dia.dynG',
> /
>1.0 0.0 0.0
>----------------------------------------------
> Who know what is the matter, and how to resolve it?
>    
>
>Best Regards!
>                        S. R. Sun
>---------------------------------------------
>Beijing Synchrotron Radiation Facility
>Institute of High Energy Physics
>Chinese Academy of Sciences
>P. O. Box 918, 100049 Beijing
>P. R. China
>Tel: 0086+10 88236710
>email:sunsr at ihep.ac.cn
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>