[Pw_forum] Plotting phonon dispersion
elchatz at auth.gr
elchatz at auth.gr
Mon Feb 19 15:34:10 CET 2018
Thank you. That makes sense.
Eleni
Quoting Vahid Askarpour <vh261281 at dal.ca>:
> a) If you skip amass, I think the codes use the mass in the previous runs.
>
> b) Did you use ibrav=0 in the scf run? The high-symmetry points you
> defined are for ibrav=2. Otherwise, just specify the coordinates
> explicitly.
>
> Cheers,
>
> Vahid
>
>> On Feb 19, 2018, at 9:29 AM, elchatz at auth.gr wrote:
>>
>>
>> Thank you Vahid Askarpour.
>>
>> I have two questions:
>>
>> a) Is there a problem if I don't specify amass?
>>
>> b) I have already done this procedure using the following files:
>>
>> ph.x:
>>
>> &inputph
>> prefix = 'Si',
>> epsil = .false.,
>> fildyn = 'diam.dyn',
>> ldisp = .true.
>> fildvscf = 'dvscf'
>> nq1=6,
>> nq2=6,
>> nq3=1,
>> tr2_ph = 1.0d-12,
>> recover = .true.
>> /
>>
>> This run ok
>>
>> q2r.in:
>>
>> &input
>> fildyn='diam.dyn',
>> flfrc='Si.rc'
>> /
>>
>> This run ok
>>
>> matdyn.in:
>>
>> &input
>> flfrc='Si.rc',
>> flfrq='Si.freq',
>> q_in_band_form=.true.
>> /
>> 4
>> gG 50
>> X 50
>> M 50
>> gG 8
>>
>> And I got the following error:
>>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Error in routine find_bz_type (1):
>> Wrong ibrav
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> Is it possible that this is because I messed up the names of the
>> files, or do I need to include explicitly the coordinates of the high
>> symmetry points?
>>
>>
>> Regards
>>
>> Eleni
>>
>>
>>
>>
>> Quoting Vahid Askarpour <vh261281 at dal.ca>:
>>
>>> Once you get all the .dyn files from the ph.x run, use the following
>>> input to q2r.x to get the force constants:
>>>
>>> &input
>>> fildyn=’Si.dyn', zasr='simple', flfrc=’Si.ifc2’
>>> /
>>>
>>> Then use the following input to matdyn.x:
>>>
>>> &input
>>> asr='simple', amass(1)= 28.0855
>>> flfrc=’Si.ifc2', flfrq=’Si.freq', q_in_band_form=.true.
>>> /
>>> 6 ! number of high-symmetry points
>>> 0.0 0.0 0.0 200
>>> 0.0 0.0 1.0 200
>>> etc.
>>>
>>> The coordinates of the high symmetry points should be in cartesian
>>> coordinates. 200 points will be calculated for each segment. The
>>> phonon dispersion is in the .gp output file.
>>>
>>> Cheers,
>>>
>>> Vahid
>>>
>>> Vahid Askarpour
>>> Department of Physics and Atmospheric Science
>>> Dalhousie University,
>>> Halifax, NS, Canada
>>>
>>>> On Feb 19, 2018, at 4:54 AM, elchatz at auth.gr wrote:
>>>>
>>>> Hello all,
>>>>
>>>> I am using ph.x to get the phonon frequencies and dynamical matrices
>>>> for an epw.x calculation, however, I would like to plot my phonon
>>>> dispersions from the ph.x calculation for far, as for example is shown
>>>> in
>>>>
>>>> http://epw.org.uk/Documentation/B-dopedDiamond
>>>>
>>>> I am lost as to how I can do that. My ph.x file is as follows,
>>>>
>>>> &inputph
>>>> prefix = 'Si',
>>>> epsil = .false.,
>>>> fildyn = 'diam.dyn',
>>>> ldisp = .true.
>>>> fildvscf = 'dvscf'
>>>> nq1=6,
>>>> nq2=6,
>>>> nq3=1,
>>>> tr2_ph = 1.0d-12,
>>>> recover = .true.
>>>> /
>>>>
>>>> Do I need to use q2r.x and matdyn.x to the files for plotting?
>>>>
>>>>
>>>> Thank you
>>>>
>>>>
>>>>
>>>> --
>>>> Dr. Eleni Chatzikyriakou
>>>> Computational Physics lab
>>>> Aristotle University of Thessaloniki
>>>> elchatz at auth.gr - tel:+30 2310 998109
>>>>
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>>>
>>>
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>>
>>
>>
>> --
>> Dr. Eleni Chatzikyriakou
>> Computational Physics lab
>> Aristotle University of Thessaloniki
>> elchatz at auth.gr - tel:+30 2310 998109
>>
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>
>
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--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109
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