Re: [Pw_forum] Quick question about el-phon coupling calculation

[Raul Laasner]

1) Yes, see the header of PHonon/PH/phonon.f90
2) Do you mean implementation details or general theory? For QE
capabilities see user_guide.pdf under PHonon/Doc.

On Mon, Jun 8, 2015 at 9:20 AM, Carlo Motta  wrote:

> Dear QE users,
>
> I have two quick question about the calculation of the el-phon couplings:
> 1) is it doable with both NC and US psps?
> 2) could you suggest some relevant literature to be read first?
>
> Thank you in advance,
> Carlo
>
> --
>
> Carlo Motta
>
> PostDoc Researcher
> School of Physics and CRANN,  IE Mob.: +353 (0) 83440 8930
> Trinity College Dublin,  IT Mob: +39 3286845055
> Dublin 2, IRELAND
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Raul Laasner
Institute of Physics
University of Tartu
Ravila 14c, 50411, Tartu, Estonia
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Re: [Pw_forum] Ion

[Mostafa Youssef]

Hi Ashkan,

Click on the title your thread or alternatively search the forum with the 
keyword ion and you will find detailed answers to your question.

See for example:

http://www.mail-archive.com/pw_forum%40pwscf.org/msg09585.html


and also the manual entry:

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp110032


Mostafa Youssef
MIT
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[Pw_forum] Ion

[ashkan shekaari]

Dear all
Does any one know is it possible to define ions in QE?

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com
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Re: [Pw_forum] HSE Si Lattice Parameter

[Mostafa Youssef]

Hi Galvin,

Examining the energies and stresses you obtain from your calculations by the 
eye is not a very accurate way to obtain the lattice parameter that minimizes 
the energy and corresponds to a zero pressure. More accurate is to fit your 
results to an equation of state such as Birch-Murnaghan or Vinet.  The reason 
is that most likely the optimal lattice parameter lies in between the values 
you obtained from your scf results. As a bonus you get also other useful 
parameters form the fit like the bulk modulus.
However, make sure that all the data points you use in the fit correspond to 
hydrostatic stress by examining the stress tensor printed in output file. This 
is because all these equation of states assume hydrostatic stress in their 
derivation.


Mostafa
MIT
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[Pw_forum] PLUMED and Quantum-ESPRESSO

[Giovanni La Penna]

Dear Quantum-ESPRESSO users and developers,

The patch to plug PLUMED 2.0.5 into quantum-espresso 5.0.2
(as released in the PLUMED 2.0.5 distribution)
works only on the PW code. Does this mean that any project
to plug PLUMED 2.0 into the Quantum-ESPRESSO CP code
has been abandoned? I hope not.
Any experimental patch of PLUMED 2.0 (PLUMED 1.0 works
fine) for Quantum-ESPRESSO/CP (5.0.2 or later)
is welcome for testing.

Thank you,

  Giovanni La Penna

National research council of Italy (CNR)
Institute for chemistry of organometallic compounds (ICCOM)
Sesto Fiorentino (Firenze), Italy
tel.: +39 0555225264 / skype: giovannilapenna
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Re: [Pw_forum] Mos2

[ashkan shekaari]

Dear cantele
Thanks so much.
Can I import temperature in my band calculations? Somehow in input file.

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com
On Jun 10, 2015 2:50 PM, "Giovanni Cantele" 
wrote:

> maybe there is something wrong in your path, but this cannot be seen if
> you do not provide also
> the input file of the non self-consistent calculation (calculation=‘bands’
> or calculation=‘nscf’).
>
> However, possible coordinates of K are: (1/3,1/3,0), (2/3,-1/3,0), (1/3,
> -2/3,0), (-1/3,-1/3,0), (-2/3,1/3,0), (-1/3,2/3,0).
> So, it seems that for sure the coordinates of your K point are wrong.
> Moreover, the coordinates of the M point (that you do not provide)
> should be wrong as well, because it seems that also the band structure
> along M-Gamma has some issues.
>
> If you choose (2/3,-1/3,0), use (1/2,0,0) for M point.
>
> Giovanni
>
> On 10 Jun 2015, at 00:08, ashkan shekaari  wrote:
>
> Dear all
> Why I can not obtain the true band structure?
> I mean I can not obtain the max of valence and min of conduction bands at
> K. Why?
> The band and scf.in are enclosed.
> I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.
>
> Best Regards
> Ashkan Shekaari
> Independent Condensed-Matter Researcher / Programmer
> Tehran, Iran
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com
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>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
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Re: [Pw_forum] Mos2

[Giovanni Cantele]

maybe there is something wrong in your path, but this cannot be seen if you do 
not provide also
the input file of the non self-consistent calculation (calculation=‘bands’ or 
calculation=‘nscf’).

However, possible coordinates of K are: (1/3,1/3,0), (2/3,-1/3,0), (1/3, 
-2/3,0), (-1/3,-1/3,0), (-2/3,1/3,0), (-1/3,2/3,0).
So, it seems that for sure the coordinates of your K point are wrong. Moreover, 
the coordinates of the M point (that you do not provide)
should be wrong as well, because it seems that also the band structure along 
M-Gamma has some issues.

If you choose (2/3,-1/3,0), use (1/2,0,0) for M point.

Giovanni

> On 10 Jun 2015, at 00:08, ashkan shekaari  wrote:
> 
> Dear all
> Why I can not obtain the true band structure?
> I mean I can not obtain the max of valence and min of conduction bands at K. 
> Why?
> The band and scf.in  are enclosed.
> I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.
> 
> Best Regards
> Ashkan Shekaari
> Independent Condensed-Matter Researcher / Programmer
> Tehran, Iran
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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Re: [Pw_forum] Mos2

[ashkan shekaari]

Dear kondrin
Does it mean my calculation is wrong?

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com
On Jun 10, 2015 2:01 PM, "MKondrin"  wrote:

> ashkan shekaari wrote:
> >
> > Dear all
> > Why I can not obtain the true band structure?
> > I mean I can not obtain the max of valence and min of conduction bands
> > at K. Why?
> > The band and scf.in  are enclosed.
> > I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.
> >
> Hi!
>
> I am not sure but AFAIK band structure with direct gap at K-point is
> realized only at certain stacking of MoS2 sheets. In your input file
> only one sheet is described, so its stacking is determined by the space
> group. I suppose that in this case the best practice is to check that QE
> indeed found all symmetry operations (the number of Sym. Ops. is written
> in the beginning of output file -- at least it should be equal to the
> one you have in mind).
>
> Best regards,
>
> M. V. Kondrin (High Pressure Physics Institute RAS)
> >
> > Best Regards
> > Ashkan Shekaari
> > Independent Condensed-Matter Researcher / Programmer
> > Tehran, Iran
> > Tell: +98 933 459 7122 ; +98 921 346 7384
> > Website: http://fizx.blogfa.com
> >
> > 
> >
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Re: [Pw_forum] Mos2

[Thomas Brumme]

Dear Ashkan,

In general it would also help to see your input file for the 
band-structure calculation.

I have however two remarks which could help:

1. if you want to calculate the electronic structure of an isolated 
monolayer of MoS2
(as your input file suggests) then you don't need any k points along z. 
You can reduce

the k-point grid in the self-consistent calculation to 12x12x1.
2. I think the coordinates you give do not correspond to any K point in 
the BZ, but I

could be wrong.
(2/3,-1/3,0) would be correct, or (1/3,1/3,0).

I always use XCrysDen to find the correct k points. Just load your 
structure and use

the k-path selection tool.

Regards

Thomas

On 06/10/2015 12:08 AM, ashkan shekaari wrote:


Dear all
Why I can not obtain the true band structure?
I mean I can not obtain the max of valence and min of conduction bands 
at K. Why?

The band and scf.in  are enclosed.
I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.

Best Regards
Ashkan Shekaari
Independent Condensed-Matter Researcher / Programmer
Tehran, Iran
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com



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--
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris

Tel:  +33 (0) 1 442 77204

email: thomas.bru...@impmc.upmc.fr

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Re: [Pw_forum] Mos2

[MKondrin]

ashkan shekaari wrote:
>
> Dear all
> Why I can not obtain the true band structure?
> I mean I can not obtain the max of valence and min of conduction bands 
> at K. Why?
> The band and scf.in  are enclosed.
> I use the path gamma-K-M-gamma and (2/3,1/3,0) for K.
>
Hi!

I am not sure but AFAIK band structure with direct gap at K-point is 
realized only at certain stacking of MoS2 sheets. In your input file 
only one sheet is described, so its stacking is determined by the space 
group. I suppose that in this case the best practice is to check that QE 
indeed found all symmetry operations (the number of Sym. Ops. is written 
in the beginning of output file -- at least it should be equal to the 
one you have in mind).

Best regards,

M. V. Kondrin (High Pressure Physics Institute RAS)
>
> Best Regards
> Ashkan Shekaari
> Independent Condensed-Matter Researcher / Programmer
> Tehran, Iran
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com
>
> 
>
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Re: [Pw_forum] Absorption Spectra

[Iurii Timrov]

You can find the answer in this paper:

Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni, 
"turboTDDFT – A code for the simulation of molecular spectra using the 
Liouville–Lanczos approach to time-dependent density-functional 
perturbation theory", Computer Physics Communications 08/2011; 
182(8):1744-1754. DOI:10.1016/j.cpc.2011.04.020

As I have previously reported in the '[Pw_forum] Optical Properties 
Problem', you have to perform Lanczos calculations in 3 directions 
(X,Y,Z) in order to obtain S (the oscillator strength) which is 
proportional to the absorption coefficient. See the documentation of 
TDDFPT and the examples provided together with the code. Use units=2 in 
order to obtain the absorption coefficient as a function of the 
wavelength in nm.

HTH

I.


On 2015-06-10 09:49, Amreen Bano wrote:
> I have got the Chi vs Omega plot but I want to calculate the
> absorption spectra with wave number.
> how do i get it.
>  Thanks in advance.
> 
> --
> 
> Amreen Bano
> Department of Physics,
> Barkatullah University,
> Bhopal-462 026
> INDIA
> +91-9993515955
> banoamree...@gmail.com
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Postdoctoral Researcher
SISSA - International School for Advanced Studies
Condensed Matter Sector
Via Bonomea n. 265,
Trieste 34151, Italy
(+39) 04 03 78 74 77
http://people.sissa.it/~itimrov/
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[Pw_forum] Absorption Spectra

[Amreen Bano]

 I have got the Chi vs Omega plot but I want to calculate the absorption
spectra with wave number.
how do i get it.
 Thanks in advance.

-- 
Amreen Bano
Department of Physics,
Barkatullah University,
Bhopal-462 026
INDIA
+91-9993515955
banoamree...@gmail.com
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[Pw_forum] HSE Si Lattice Parameter

[Khara, Galvin]

Hey,


I've tried to calculate the lattice parameter of silicon using the HSE hybrid 
in qe, however, when I do a number of scf simulations at various lattice 
parameters, the value I get which minimises the total energy is 10.22500 Ry, 
however, the stress value for this simulation is actually extremely high, -5.44 
kbar. Infact, I find that the lowest stress value is either 10.20 (1.60 kbar), 
this is still a high stress. Could anybody help explain this, or if they have 
encountered the same thing? Has the HSE been properly implemented within 
espresso?



Galvin,
PhD student,
University College London
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