Re: [Pw_forum] carrier lifetime, diffusion length, mobility (HASSAN AHMOUM)

[Abdullah N. Albarakati]

Dear Eduardo Menendez,

Thank you very much,

so far, I follow your recommendation and I will feedback with my finding,

Best wishes,

From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of 
Eduardo Menendez [earie...@gmail.com]
Sent: Thursday, February 16, 2017 3:40 PM
To: pw_forum@pwscf.org
Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility (HASSAN 
AHMOUM)

Dear all,
The mentioned equations are just for for ZnO, and they use some experimental 
values of the conductivity. However, the method can be replicated for other 
II-VI or III-V compounds. I would not dare to replicate it for a different 
class of material.

Computing directly the carrier lifetime is mainly a matter of eletron-phonon 
interactions and electron-defect interaction, and electron-hole recombination. 
All of them could be done with the help of Quantum ESPRESSO, using auxiliary 
codes, but I do not know any implementation to do it.
I hope someone  hast and cat share it.

Eduardo Menendez-Proupin


-- Mensaje reenviado --
From: HASSAN AHMOUM >
To: pw_forum@pwscf.org
Cc:
Date: Wed, 15 Feb 2017 16:10:10 +0100
Subject: Re: [Pw_forum] carrier lifetime, diffusion length, mobility
Dear Abdullah

Yes you can calculate  indirectly all this parameter's by using Boltztrap code.

Boltztrap give you as output file ( carrier concentration, conductivity/carrier 
lifetime)

so by using this equation [1] you can calculate carrier lifetime

[1]:K.P.Ong, D.J.Singh, P.Wu, Phys. Rev. B 83 (2011) 115110.

   carrier lifetime=2.53*(10^-5)*(T^-1)*(n^(-1/3))  [1]

were T:temperatur, n: carrier concentration.

and if u want calculate mobility use this equation :

  mobility=conductivity/(charge elementaire*carrier concentration)

i think if you have this parameters you can calculate diffusion length.








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[Pw_forum] carrier lifetime, diffusion length, mobility

[Abdullah N. Albarakati]

Dear Experts,

Is it possible to calculate carrier lifetime, diffusion length, and mobility 
using QE? I f so, can any one give me a general idea

Thank you in advance.

Abdullah,
Umm Al-Qura unsiversity, Saudi Arabia



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[Pw_forum] virtual crystal approximation

[Abdullah N. Albarakati]

Dear QE experts,

Can we use virtual crystal approximation method with Quantum Espresso codes 
(pw.x)?

If yes, How?

Thank you in advance

Dr. Abdullah
Umm Al-Qura University
Saudi Arabia



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[Pw_forum] Hot can I calculate band structure using PBE0

[Abdullah N. Albarakati]

Dear Expert,

I want to calculate band structure using PBE0, I have run scf calculation with 
uniform k-point generation, then I have run pw.x with "calculation=bands" , but 
I got the following response

***
 Atomic positions and unit cell read from directory:
 ./ZovZu.save/


 %%
 Error in routine setup (1):
 HYBRID XC not allowed in non-scf calculations
 %%

 stopping ...



Thank you in advance,

Abdullah



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Re: [Pw_forum] second call: A problem in calculating x phonons

[Abdullah N. Albarakati]

Dear Mamindla Ramesh,

Thank you for quick response,
I have did what you recommended, but the problem is still. The attached files 
are input, out and crash files.

Abdullah



From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of 
Mamindla Ramesh [ph14resch11...@iith.ac.in]
Sent: Friday, September 30, 2016 7:31 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] second call: A problem in calculating x phonons

Hi,
please do not calculate nscf and after scf calculation do ph.x

On Fri, Sep 30, 2016 at 6:39 AM, Abdullah N. Albarakati 
<anbarak...@uqu.edu.sa<mailto:anbarak...@uqu.edu.sa>> wrote:
Dear experts,

I want to calculate x photons as described below:

first run scf calculation, then a nscf calculation, then a ph.x run for a while 
and then stopped.

the output is below:

 %%
 Error in routine set_irr_sym_new (5722):
 wrong representation
 %%

 stopping ...

what should I do?

thank you in advance,

Abdullah



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--
M. Ramesh
Research Scholar
Department of Physics
IIT Hyderabad



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CRASH
Description: CRASH


logZovZu-PHX.out
Description: logZovZu-PHX.out


ZovZu-PHX.in
Description: ZovZu-PHX.in
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[Pw_forum] second call: A problem in calculating x phonons

[Abdullah N. Albarakati]

Dear experts,

I want to calculate x photons as described below:

first run scf calculation, then a nscf calculation, then a ph.x run for a while 
and then stopped.

the output is below:

 %%
 Error in routine set_irr_sym_new (5722):
 wrong representation
 %%

 stopping ...

what should I do?

thank you in advance,

Abdullah



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[Pw_forum] problem with ph.x in calculating x-point phonon

[Abdullah N. Albarakati]

Dear Experts,

I hope all of you have a wonderful time,

I used ph.x code to calculate photon of cubic phase (contain 40 atoms)at 
x-point.  After running for a while, the code stopped and I got this message,

( the Fermi energy is 9.8719 ev

 Writing output data file ZovZu.save

Possibly too few bands at point1   0.16667   0.16667   0.16667

Possibly too few bands at point2   0.16667   0.16667   1.16667

Possibly too few bands at point3   0.16667   0.16667  -0.5

Possibly too few bands at point4   0.16667   0.16667   0.5

Possibly too few bands at point5   0.16667  -0.5  -0.5

Possibly too few bands at point6   0.16667  -0.5   0.5

Possibly too few bands at point7  -0.5  -0.5  -0.5

Possibly too few bands at point8  -0.5  -0.5   0.5

Possibly too few bands at point9  -0.5   0.16667   0.16667

Possibly too few bands at point   10  -0.5   0.16667   1.16667

Possibly too few bands at point   11  -0.5  -0.5   0.16667

Possibly too few bands at point   12  -0.5  -0.5   1.16667

 %%
 Error in routine set_irr_sym_new (5722):
 wrong representation
 %%

 stopping ...   )

What do I have to do?

Thank you in advance,

Abdullah



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Re: [Pw_forum] problem with bands.x

[Abdullah N. Albarakati]

Dear Paolo Giannozzi,

Thank you very much,

I have downloaded espresso-5.0.2-5.0.3.diff and then I run the following 
command line

> patch -p1 < espresso-5.0.2-5.0.3.diff

the response is in the attached file

Thank you very much



From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of 
Paolo Giannozzi [p.gianno...@gmail.com]
Sent: Wednesday, September 21, 2016 10:03 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] problem with bands.x

It was fixed more than 3 years ago: 
http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=128

Paolo

On Wed, Sep 21, 2016 at 8:26 PM, Abdullah N. Albarakati 
<anbarak...@uqu.edu.sa<mailto:anbarak...@uqu.edu.sa>> wrote:
Dear experts,

I want to calculate bans structure for a system having 80 atoms.  I run a scf 
and bands calculations and then UI used bands.x .  The output of bands.x is 
below

" Program BANDS v.5.0.2 (svn rev. 9392) starts on 21Sep2016 at 21: 3:39

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote.php

 Parallel version (MPI), running on 1 processors

 %%
 Error in routine bands (1):
 gamma_only case not implemented
 %%

 stopping ..."

What is the wrong ?

The three input files are attached,

Thank you in advance

Abdullah





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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




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results_to_fix_QE502
Description: results_to_fix_QE502
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[Pw_forum] problem with bands.x

[Abdullah N. Albarakati]

Dear experts,

I want to calculate bans structure for a system having 80 atoms.  I run a scf 
and bands calculations and then UI used bands.x .  The output of bands.x is 
below

" Program BANDS v.5.0.2 (svn rev. 9392) starts on 21Sep2016 at 21: 3:39

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote.php

 Parallel version (MPI), running on 1 processors

 %%
 Error in routine bands (1):
 gamma_only case not implemented
 %%

 stopping ..."

What is the wrong ?

The three input files are attached,

Thank you in advance

Abdullah





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ZovZu2-BAND.in
Description: ZovZu2-BAND.in


ZovZu2-bandsx.in
Description: ZovZu2-bandsx.in


ZovZu2-SCF.in
Description: ZovZu2-SCF.in
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[Pw_forum] FW: About using plotproj.x 2

[Abdullah N. Albarakati]

Dear QE experts,

plotproj.x needs input data which I do not know how to provide them.  Below is 
what it ask for

" This small program is used to select the band eigenvalues whose
!  wavefunctions projected on atomic wavefunctions have projections larger
!  than a given threshold. It requires two input files. The first is a
!  file with the band eigenvalues, written in the output of pw.x.
!  The input file with the bands has the following format:
!  nbnd, nks ! number of bands, number of k points
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!
!  The second file is written by the projwfc.x program with the option
!  lsym=.false.
!
!  The input of this program is:
!  filename ! name of the file with the band eigenvalues
!  filename1! name of the file with the projections
!  fileout  ! name of the output file where the bands are written
!  threshold! see below
!  ncri ! number of criterions for selecting the bands
!  for each criterion
!  first_atomic_wfc, last_atomic_wfc   ! the band is selected if the
!sum of the projections on
!the atomic wavefunctions between
!first_atomic_wfc and
!last_atomic_wfc is larger than
!threshold. The sum is done on
!all criterions.

filename and filename1 have been done, thank very much to stefano de gironcoli ,


The second question is below

 What are the following numbers: threshold and ncri? How can I found them?



My system has 39 atoms (8 pb atoms, 4Nb atoms, 2 Mg atoms, 2 Ti atoms, and 23 O 
atoms).

the pw.x use 328 electrons, 164 bands, 14 k-points).

First I run scf and then I run nscf calculations. After that I used projwfc.x 
code and I got 98 files : "perfex.pdos_atm#1(Pb)_wfc#1(s)" --- 
"perfex.pdos_atm#39(O)_wfc#2(p)".

Thank you in advance,

Abdullah
________
From: Abdullah N. Albarakati
Sent: Sunday, September 04, 2016 8:34 AM
To: PWSCF Forum ‎[pw_forum@pwscf.org]‎
Cc: a_alb...@yahoo.com
Subject: About using plotproj.x

Dear QE experts,

plotproj.x needs input files and parameters which I do not know how to provide 
them.  Below is what it ask for

" This small program is used to select the band eigenvalues whose
!  wavefunctions projected on atomic wavefunctions have projections larger
!  than a given threshold. It requires two input files. The first is a
!  file with the band eigenvalues, written in the output of pw.x.
!  The input file with the bands has the following format:
!  nbnd, nks ! number of bands, number of k points
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!
!  The second file is written by the projwfc.x program with the option
!  lsym=.false.
!
!  The input of this program is:
!  filename ! name of the file with the band eigenvalues
!  filename1! name of the file with the projections
!  fileout  ! name of the output file where the bands are written
!  threshold! see below
!  ncri ! number of criterions for selecting the bands
!  for each criterion
!  first_atomic_wfc, last_atomic_wfc   ! the band is selected if the
!sum of the projections on
!the atomic wavefunctions between
!first_atomic_wfc and
!last_atomic_wfc is larger than
!threshold. The sum is done on
!all criterions.

What are the following numbers: threshold and ncri? How can I found them?



my system has 39 atoms (8 pb atoms, 4Nb atoms, 2 Mg atoms, 2 Ti atoms, and 23 O 
atoms).

the pw.x use 328 electrons, 164 bands, 14 k-points).

First I run scf and then I run nscf calculations. After that I used projwfc.x 
code and I got "perfex.pdos_atm#1(Pb)_wfc#1(s)" --- 
"perfex.pdos_atm#39(O)_wfc#2(p)".

Thank you in advance,

Abdullah



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Re: [Pw_forum] About using plotproj.x

[Abdullah N. Albarakati]

Dear QE experts,

Thank you very much for your consideration,

Dear Sterfano
Thank you very much,
I did what you explain, but the code ask for other information.

what is threshold?
what is ncri?

Best wishes,

Abdullah


From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of 
stefano de gironcoli [degir...@sissa.it]
Sent: Sunday, September 04, 2016 12:54 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] About using plotproj.x

Dear Abdullah,
The first is a file with the band eigenvalues, written in the output of pw.x.
 just take the output of pw.x the one used to produce the projection and cut 
out the eivenvaulues section adding nbnd and nks on top

The second file is written by the projwfc.x program with the option lsym=.false.
should be the file corresponding to filproj in projwfc.x namelist

stefano




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[Pw_forum] About using plotproj.x

[Abdullah N. Albarakati]

Dear QE experts,

plotproj.x needs input files and parameters which I do not know how to provide 
them.  Below is what it ask for

" This small program is used to select the band eigenvalues whose
!  wavefunctions projected on atomic wavefunctions have projections larger
!  than a given threshold. It requires two input files. The first is a
!  file with the band eigenvalues, written in the output of pw.x.
!  The input file with the bands has the following format:
!  nbnd, nks ! number of bands, number of k points
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!  --- blank line
!  kvector coordinates
!  --- blank line
!  bands eigenvalues
!  ...
!
!  The second file is written by the projwfc.x program with the option
!  lsym=.false.
!
!  The input of this program is:
!  filename ! name of the file with the band eigenvalues
!  filename1! name of the file with the projections
!  fileout  ! name of the output file where the bands are written
!  threshold! see below
!  ncri ! number of criterions for selecting the bands
!  for each criterion
!  first_atomic_wfc, last_atomic_wfc   ! the band is selected if the
!sum of the projections on
!the atomic wavefunctions between
!first_atomic_wfc and
!last_atomic_wfc is larger than
!threshold. The sum is done on
!all criterions.

Can you explain how to prepare input files and what are the other parameters?

my system has 39 atoms (8 pb atoms, 4Nb atoms, 2 Mg atoms, 2 Ti atoms, and 23 O 
atoms).

the pw.x use 328 electrons, 164 bands, 14 k-points).

First I run scf and then I run nscf calculations. After that I used projwfc.x 
code and I got "perfex.pdos_atm#1(Pb)_wfc#1(s)" --- 
"perfex.pdos_atm#39(O)_wfc#2(p)".

Thank you in advance,

Abdullah



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[Pw_forum] no minima energy and Illegal instruction: 4

[Abdullah N. Albarakati]

Dear all,

I have run pw.x (QE v5.02) to find the lattice constant of the bulk 
Pb(Mg1/3Nb2/3)O3 at which Etot is minima.  I started with lattice constant 
equal to 7.00 a.u and then I gradually increased the lattice constant up to 
10.00 a.u without reaching to the minimal energy. For lattice constant equals 
to 12.00 a.u the code stopped and I got the message " Illegal instruction: 4"

what do I have to do to overcome this problem?

Thank you in advance,

Aloushbarakat i



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