[Pw_forum] Phonones

[Eric Germaneau]

Hey Paul,

I got stuck in my phonon calculations ....
May I inquire to send me your inputs files.
Do you also compute the dispersion curves?
Also I wonder whether I have to use a super cell or not.
Thank you,

                Éric.

On 02/22/2011 12:17 PM, Paul Jennings wrote:
> Thank you very much,
> It now works.
>
> Cheers,
> Paul
>
> On 21/02/2011 12:37, Eyvaz Isaev wrote:
>> Hi,
>>
>> You could try in two ways:
>>
>> 1. K_POINTS  automatic
>>       1 1 1 0 0 0
>>
>> This will give you only Gamma point, and G-point tricky will be avoided
>> (hopefully).
>>
>> 2. You can specify in ph.in file
>>
>> ldisp=.true.
>> nq1=2, nq2=2, nq3=2
>> start_q=1
>> last_q=1
>>
>> G-point is the first in the q-list generated.
>>
>> Bests,
>> Eyvaz.
>>
>> -------------------------------------------------------------------
>> Prof. Eyvaz Isaev,
>> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
>> Sweden
>>
>> Theoretical Physics Department, Moscow State Institute of Steel&   Alloys,
>> Russia,
>>
>> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>>
>>
>>
>> ----- Original Message ----
>> From: Paul Jennings<pcj994 at bham.ac.uk>
>> To: pw_forum at pwscf.org
>> Sent: Mon, February 21, 2011 3:00:15 PM
>> Subject: [Pw_forum] Phonones
>>
>>
>> Dear QE users
>>
>> I try to do a gamma point phonon calculations for say Au6. After doing a SCF
>> calculation (at the gamme point)
>> and using the input file for ph.x of the form:
>>
>> Phonons of Au6 at Gamma
>>     &inputph
>>      tr2_ph=1.0d-14,
>>      amass(1)=196.97,
>>      prefix="Au6_dos",
>>      outdir="/scratch/heiless",
>>      fildyn="Au6.dynG",
>>     /
>>     0.0 0.0 0.0
>>
>>
>> the program comes up with the following error message:
>>
>> from phq_readin : error #         1
>> cannot start from pw.x data file using Gamma-point tricks
>>
>> The procedure I used works well for solid Si but unfortunately I don't know what
>> the problem for this small
>> cluster is.
>>
>> Any help would be appreciated.
>> Many thanks,
>> Paul
>>
>>

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. Éric Germaneau 
<http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>

Graduate University of Chinese Academy of Sciences
College of Physical Sciences
Yuquan Road 19A
Beijing 100049
China

/Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html /

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