Re: [Pw_forum] Color centers and charge states

[Christoph Wolf]

Dear Nicola,

thank you for your comment, this was very helpful to get me started!

Best,
Chris

-- 
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Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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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
>> ___
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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]

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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-- 
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
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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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>
>
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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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>
>
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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
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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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Re: [Pw_forum] Color centers and charge states

[Nicola Marzari]

My first choice would be some self-interaction corrected functional -
for this case special case something like this below (i.e. a perdew
zunger SIC functional only on the excess charge) could be the simplest
(it used to be implemented in CP):

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.205210

A less poetic approach would be to use a hybrid functional (have a look 
at the bibliography for the Al substitution in SiO2)

Plenty of literature on this general problem if you search.

nicola



On 19/02/2018 09:23, Christoph Wolf wrote:
> Dear all,
> 
> I have recently looked into color centers in ionic solids and I was 
> wondering if someone is familiar with a "reliable approach" to get the 
> charge states right? By that I mean the localization of a charge in 
> let's say Cl defective NaCl should have acquired an excess charge but 
> judging from postprocessing the cavity is only occupied by a fractional 
> charge and charges are spread around.
> 
> I looked at the usual suspects in the examples and the mailing list but 
> it doesn't seem to have come up recently!
> 
> Any hint is very appreciated! Have a great Monday!
> 
> Best,
> Chris
> 
> -- 
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
> 
> 
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-- 
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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[Pw_forum] Color centers and charge states

[Christoph Wolf]

Dear all,

I have recently looked into color centers in ionic solids and I was
wondering if someone is familiar with a "reliable approach" to get the
charge states right? By that I mean the localization of a charge in let's
say Cl defective NaCl should have acquired an excess charge but judging
from postprocessing the cavity is only occupied by a fractional charge and
charges are spread around.

I looked at the usual suspects in the examples and the mailing list but it
doesn't seem to have come up recently!

Any hint is very appreciated! Have a great Monday!

Best,
Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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[Pw_forum] Excitation of inorganic materials

[Amin Mirzai]

Dear QE users and developers,


I was wondering if you could elaborate on possibility of modeling absorption 
spectra of inorganic materials/molecules using TDDFPT module of QE. There are 
many discussion regarding insufficiency of TDDFT itself to model charge 
transfer and corresponding issues with excitation.  on top of that, when I went 
through excitation papers I have found out, most excitation papers are done on 
organic molecules such as methane and etc. This is also true in case of QE 
TDDFPT examples.

Hence, is it possible to model absorption spectra of complex inorganic molecule 
such as Y2SiO5 with TDDFPT module or in the larger context TDDFT itself?


Thanks in advance,

With kind regards,


Amin Mirzai

PhD candidate

Division of Mechanics

Lund University

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