[Pw_forum] phonon calculation for silicon

[Amandeep Kaur]

You need to give the title (a line header ) at the beginning of phonon input
file.

On Mon, Mar 29, 2010 at 9:47 PM, mohnish pandey <mohnish.iitk at gmail.com>wrote:

> Dear QE users,
>                         I am trying to do the example 2(phonon dispersion
> relation) but I am getting some error. I am pasting my input and output file
> below. Please tell me where I am going wrong.
> Thanks a lot in advance.
> MOHNISH
>
> *INPUT FOR SCF CALCULATION*
>
> &control
>     calculation='scf',
>     restart_mode='restart',
>     prefix='si'
>     pseudo_dir = '/home/rajpala/Desktop/phonon',
>     outdir='/home/rajpala/Desktop/phonon'
>  /
>  &system
>     ibrav = 2, celldm(1) =10.20, nat=  2, ntyp= 1,
>     ecutwfc = 30.0
>  /
>  &electrons
>     mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>  Si  28.086  SiPBE-rrkj.UPF
> ATOMIC_POSITIONS
>  Si 0.00 0.00 0.00
>  Si 0.25 0.25 0.25
> K_POINTS (automatic)
>   6 6 6 0 0 0
>
> *INPUT FOR PH.X *
>
> &INPUTPH
>   amass(1)=28.086
>   outdir='/home/rajpala/Desktop/phonon'
>   prefix='si'
>   tr2_ph=1.0d-14
>   fildyn='si.dynG
>   epsil=.true.
>  /
> 0.0 0.0 0.0
>
> *OUTPUT*
>
> Program PHONON    v.4.1.1  starts ...
>      Today is 29Mar2010 at 11:24:23
>
>      Parallel version (MPI)
>
>      Number of processors in use:       1
>
>      Ultrasoft (Vanderbilt) Pseudopotentials
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from phq_readin : error #         1
>      reading inputph namelist
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
> p0_16851:  p4_error: : 0
>
> --
> Mohnish Pandey
> Y6927262,4th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR
> 09235721300
>
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>


-- 
Amandeep Kaur
Graduate Student
Department of Physics
University of California,Davis
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