[Pw_forum] problem in the phonon computation of Ge

[Eyvaz Isaev]

Dear Shaorui,

The error due to a conflict between epsil=.true. which
means calculation of splitting of optic modes for
semiconductors at the \Gamma point, and X point, you
specified.
So, you should remove epsil=.true. 
 
Bests,
Eyvaz.

--- Shaorui Sun <sunsr at ihep.ac.cn> 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
> 
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