[Pw_forum] Phonones

[Eric Germaneau]

Dear all,

I apologize for having bothered you, this message was addressed to the 
forum.

      Éric.

On 09/10/2011 01:03 PM, Eric Germaneau wrote:
> 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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-- 
/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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