[Pw_forum] phonon calculation for silicon

[mohnish pandey]

Thanks Dear Amandeep...It woked..
MOHNISH

On Tue, Mar 30, 2010 at 10:27 AM, Amandeep Kaur <ackaur at ucdavis.edu> wrote:

> 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
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
>
> --
> Amandeep Kaur
> Graduate Student
> Department of Physics
> University of California,Davis
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100330/15224e5e/attachment.html>