Re: [Pw_forum] Plotting phonon dispersion

[Lorenzo Paulatto]

On 02/19/2018 07:27 PM, elch...@auth.gr wrote:
> in the scf. It's good to know if this is more possible to work as ph.x
> takes about 4 days.

No point in doing all the calculation again.. just use the coordinates 
of the points for god's sake. With ibrav=4, Gamma is 0,0,0, X is 
1/2,0,0, and M is 1/3,1/3,0; I'm not sure for your lattice, but you can 
check online, like here: 
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list

You can run matdyn as many times as you wish, it only takes a second.

Or you can even edit the force constant file and change the first line 
to specify ibrav 6 instead of 0 (and remove the 3 following lines which 
are the unit cell axes)

In any case, it will take less then 4 days and you will learn something 
in the process.

hth


> 
> 
> Eleni
> 
> 
> 
> Quoting Lorenzo Paulatto :
> 
>> On 02/19/2018 03:14 PM, Saif Ullah wrote:
>>> Dear Eleni,
>>>
>>> Did you use ibrav=0? If so, then you need to use q_in_band_form=.false.
>>> q_in_cryst_coord=.true.
>>>
>> Neither of these two bits of advice is correct:
>>
>> 1. q_in_band_form can be used with ibrav=0 as usual, and works just as
>> well as long as you specify the point coordinates
>> 2. there is no specific reason to use crystal coordinates with ibrav=0,
>> you can, as usual, but by no mean you "need to"
>>
>>
>> kind regards
>>
>>
>> --
>> Lorenzo Paulatto - Paris
>> ___
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> 
> 
> 

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Re: [Pw_forum] Plotting phonon dispersion

[Vahid Askarpour]

1. You could use the ibrav=0 results. In the matdyn.in, do not use

gG 50
 X 50
 M 50
 gG 8

Instead, explicitly give the coordinates of each high-symmetry point in 
cartesian.

2. Four days sounds like a long time unless you are running on few nodes. If a 
run takes several days, you can break it up into several parts using start_q 
and last_q.

3. I am not sure if specifying the high-symmetry points by just using their 
labels in matdyn.in will work for ibrav=6. It might.

Cheers,

Vahid



> On Feb 19, 2018, at 2:27 PM, elch...@auth.gr wrote:
> 
> 
> Ok, I am confused again.
> 
> I used ibrav=0 in the scf run that eventually gave me the error in matdyn.x.
> 
> I am running it again. This time I've used,
> 
> -
> ibrav = 6,
> celldm(1) = [..]
> celldm(3) = [..]
> --
> 
> in the scf. It's good to know if this is more possible to work as ph.x  
> takes about 4 days.
> 
> 
> Eleni
> 
> 
> 
> Quoting Lorenzo Paulatto :
> 
>> On 02/19/2018 03:14 PM, Saif Ullah wrote:
>>> Dear Eleni,
>>> 
>>> Did you use ibrav=0? If so, then you need to use q_in_band_form=.false.
>>> q_in_cryst_coord=.true.
>>> 
>> Neither of these two bits of advice is correct:
>> 
>> 1. q_in_band_form can be used with ibrav=0 as usual, and works just as
>> well as long as you specify the point coordinates
>> 2. there is no specific reason to use crystal coordinates with ibrav=0,
>> you can, as usual, but by no mean you "need to"
>> 
>> 
>> kind regards
>> 
>> 
>> --
>> Lorenzo Paulatto - Paris
>> ___
>> Pw_forum mailing list
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>> http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
> 
> -- 
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elch...@auth.gr - tel:+30 2310 998109
> 
> ___
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Re: [Pw_forum] Plotting phonon dispersion

[elchatz]

Ok, I am confused again.

I used ibrav=0 in the scf run that eventually gave me the error in matdyn.x.

I am running it again. This time I've used,

-
ibrav = 6,
celldm(1) = [..]
celldm(3) = [..]
--

in the scf. It's good to know if this is more possible to work as ph.x  
takes about 4 days.


Eleni



Quoting Lorenzo Paulatto :

> On 02/19/2018 03:14 PM, Saif Ullah wrote:
>> Dear Eleni,
>>
>> Did you use ibrav=0? If so, then you need to use q_in_band_form=.false.
>> q_in_cryst_coord=.true.
>>
> Neither of these two bits of advice is correct:
>
> 1. q_in_band_form can be used with ibrav=0 as usual, and works just as
> well as long as you specify the point coordinates
> 2. there is no specific reason to use crystal coordinates with ibrav=0,
> you can, as usual, but by no mean you "need to"
>
>
> kind regards
>
>
> --
> Lorenzo Paulatto - Paris
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

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Re: [Pw_forum] Plotting phonon dispersion

[Lorenzo Paulatto]

On 02/19/2018 03:14 PM, Saif Ullah wrote:
> Dear Eleni,
> 
> Did you use ibrav=0? If so, then you need to use q_in_band_form=.false.
> q_in_cryst_coord=.true.
> 
Neither of these two bits of advice is correct:

1. q_in_band_form can be used with ibrav=0 as usual, and works just as 
well as long as you specify the point coordinates
2. there is no specific reason to use crystal coordinates with ibrav=0, 
you can, as usual, but by no mean you "need to"


kind regards


-- 
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Re: [Pw_forum] Plotting phonon dispersion

[elchatz]

Thank you. That makes sense.

Eleni


Quoting Vahid Askarpour :

> 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, elch...@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:
>>
>> 
>>   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:
>>
>>  
>>   fildyn='diam.dyn',
>>   flfrc='Si.rc'
>>  /
>>
>> This run ok
>>
>> matdyn.in:
>>
>>  
>> 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 :
>>
>>> Once you get all the .dyn files from the ph.x run, use the following
>>> input to q2r.x to get the force constants:
>>>
>>> 
>>>   fildyn=’Si.dyn', zasr='simple', flfrc=’Si.ifc2’
>>> /
>>>
>>> Then use the following input to matdyn.x:
>>>
>>> 
>>>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, elch...@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,

 
  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
 elch...@auth.gr - tel:+30 2310 998109

 ___
 Pw_forum mailing list
 Pw_forum@pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> --
>> Dr. Eleni Chatzikyriakou
>> Computational Physics lab
>> Aristotle University of Thessaloniki
>> elch...@auth.gr - tel:+30 2310 998109
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> ___
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-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

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Re: [Pw_forum] Plotting phonon dispersion

[Lorenzo Paulatto]

>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?
> 
Well, what's your value of ibrav anyway? Using ibrav=0 would not work, 
other special values may not work


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Re: [Pw_forum] Plotting phonon dispersion

[Saif Ullah]

Dear Eleni,

Did you use ibrav=0? If so, then you need to use   q_in_band_form=.false.
q_in_cryst_coord=.true.

You can get the path using Xcrysden

Best,

Saif Ullah
Departamento de Física
Instituto de Ciências Exatas - ICE
Universidade Federal de Juiz de Fora - UFJF
Juiz de Fora - MG - Brazil - CEP 36036-330
sul...@fisica.ufjf.br
Cell# +55 32 9110-7851
https://www.researchgate.net/profile/Saif_Ullah41

On Mon, Feb 19, 2018 at 10:29 AM,  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:
>
> 
>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:
>
>   
>fildyn='diam.dyn',
>flfrc='Si.rc'
>   /
>
> This run ok
>
> matdyn.in:
>
>   
>  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 :
>
> > Once you get all the .dyn files from the ph.x run, use the following
> > input to q2r.x to get the force constants:
> >
> >  
> >fildyn=’Si.dyn', zasr='simple', flfrc=’Si.ifc2’
> > /
> >
> > Then use the following input to matdyn.x:
> >
> > 
> > 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, elch...@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,
> >>
> >> 
> >>   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
> >> elch...@auth.gr - tel:+30 2310 998109
> >>
> >> ___
> >> Pw_forum mailing list
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> >
> >
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>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elch...@auth.gr - tel:+30 2310 998109
>
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Re: [Pw_forum] Plotting phonon dispersion

[Vahid Askarpour]

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, elch...@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:
> 
> 
>   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:
> 
>  
>   fildyn='diam.dyn',
>   flfrc='Si.rc'
>  /
> 
> This run ok
> 
> matdyn.in:
> 
>  
> 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 :
> 
>> Once you get all the .dyn files from the ph.x run, use the following  
>> input to q2r.x to get the force constants:
>> 
>> 
>>   fildyn=’Si.dyn', zasr='simple', flfrc=’Si.ifc2’
>> /
>> 
>> Then use the following input to matdyn.x:
>> 
>> 
>>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, elch...@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,
>>> 
>>> 
>>>  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
>>> elch...@auth.gr - tel:+30 2310 998109
>>> 
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>> 
>> 
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> 
> 
> 
> -- 
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elch...@auth.gr - tel:+30 2310 998109
> 
> ___
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Re: [Pw_forum] Plotting phonon dispersion

[elchatz]

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:


   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:

  
   fildyn='diam.dyn',
   flfrc='Si.rc'
  /

This run ok

matdyn.in:

  
 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 :

> Once you get all the .dyn files from the ph.x run, use the following  
> input to q2r.x to get the force constants:
>
>  
>fildyn=’Si.dyn', zasr='simple', flfrc=’Si.ifc2’
> /
>
> Then use the following input to matdyn.x:
>
> 
> 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, elch...@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,
>>
>> 
>>   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
>> elch...@auth.gr - tel:+30 2310 998109
>>
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>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
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-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

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Re: [Pw_forum] Plotting phonon dispersion

[Vahid Askarpour]

Once you get all the .dyn files from the ph.x run, use the following input to 
q2r.x to get the force constants:

 
   fildyn=’Si.dyn', zasr='simple', flfrc=’Si.ifc2’
/

Then use the following input to matdyn.x:


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, elch...@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,
> 
> 
>   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
> elch...@auth.gr - tel:+30 2310 998109
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


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[Pw_forum] Plotting phonon dispersion

[elchatz]

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,


   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
elch...@auth.gr - tel:+30 2310 998109

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