[QE-users] Reg. surface absorption energy

[Akhil g.nair via users]

Dear all,
I need to calculate the adsorption energy of Cl- ion on the ferrite (bcc) phase 
on the (100) plane. My supercell of ferrite (2x2x2) consists of 16 Fe atoms.
My question is:1. How to attach this Cl- ion on the surface?2. Should the 
lattice parameter of ferrite be changed to accommodate Cl- ion on the 
surface?3. OR the lattice parameter should be as that of ferrite?4. Should such 
a kind of calculation be "relax" OR "vc-relax"?

Please help me in this regard.
Thanking you,
Best regards
Akhil NairResearch scholar,HBNI, India___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] ?????? [SPAM] pw.x k_points problem

[???? via users]

I provide them in the attached files.Thanks!





1158405...@qq.com



 




--  --
??: 
   "Paolo Giannozzi"

https://agenda.infn.it/event/39573/

111.in
Description: Binary data


111.out
Description: Binary data


gamma.in
Description: Binary data


gamma.out
Description: Binary data
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Re - K_POINTS problem of band_interpolation.x

[Paolo Giannozzi]

Your file contains CR/LF spurious characters. I am not 100% sure, but 
99%, yes.


Paolo

On 19/05/2024 07:06, 赵帅 wrote:


Non si ricevono spesso messaggi di posta elettronica da 
zhaosh...@cqut.edu.cn. Informazioni sul perché è importante 




Dear Ivan,

Thank you very much for your suggestion.

I copy the input file into the example directory. When I run it, the 
error still exists.


The input file is:

&INTERPOLATION
   method = 'fourier'
   miller_max = 7
/
ROUGHNESS
   3
   1.0d0  0.50d0  0.250d0
K_POINTS tpiba_b
   5
   0.00  0.00  0.00 10
   1.00  0.00  0.00 10
   1.00  0.25  0.25 10
   0.50  0.50  0.50 10
   0.00  0.00  0.00 1


The output file is:

PROGRAM: band_interpolation
k_points = none

  %%
      Error in routine band_interpolation (1):
       K_POINTS card must be specified with tpiba_b
  %%

      stopping ...


I tried run it with:

band_interpolation.x < fourier.in > fourier.out
band_interpolation.x -inp fourier.in > fourier.out
band_interpolation.x -input fourier.in > fourier.out

and got the same result. The QE version is 7.2.

Best regards,

Shuai Zhao
Chongqing University of Technology




2024年5月17日 00:31，Ivan Carnimeo  写道：

It seems there is something that needs to be fixed to enable reading 
input with k-points labels.


You can provide k-points coordinates instead, as in the example input 
file:


https://gitlab.com/QEF/q-e/-/blob/develop/PP/examples/exx_interpolated_bands_example/pbe_fourier/fourier.in

IC

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users




___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE 
https://agenda.infn.it/event/39573/

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] [SPAM] pw.x k_points problem

[Paolo Giannozzi]

Can't be. PLease provide your input and output

Paolo

On 22/05/2024 18:02, 凉言 via users wrote:

Hello all,
I have tried to calculate the 'scf' of a supercell with qe-7.0, while i 
find the 'total energy' and the 'force' are different between 'k_points 
gamma' and 'k_points {automatic} 1 1 1 0 0 0' , all the other parameters 
are consistent. I wonder why there is a large error between them.

Best wishes!




--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE 
https://agenda.infn.it/event/39573/

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] [SPAM] pw.x k_points problem

[???? via users]

Hello all,
I have tried to calculate the 'scf' of a supercell with qe-7.0, while i find 
the 'total energy' and the 'force' are different between 'k_points gamma' and 
'k_points {automatic} 1 1 1 0 0 0' , all the other parameters are consistent. I 
wonder why there is a large error between them. 
Best wishes!



1158405...@qq.com



 ___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Web site issue

[Giovanni Cantele]

Hi,

I would like to ask some Quantum ESPRESSO website administrator to help me.
Unfortunately, trying to download QE on a new computer, I misspelled the
passwd maybe too many times (3 or 4). Now I'm locked and I cannot access
the website anymore.

The odd thing is that trying to access the site from the old computer,
having a different IP, i'm blocked too!

I hope some can help me.

Thanks.
Giovanni

-- 

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: https://sites.google.com/view/giovanni-cantele/home
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] hp.x - appropriate way to handle single dopant

[Abdesalem Houari via users]

Of course, I fully agree with you !Either you go with a 64 atoms cell (3.125 % 
doping) calculation which could take several weeks ... or just assume that the 
parameters obtained from 8 atoms unit cell (25% doping) are good enough and use 
them in the super cell.
For the U parameter, it could be safe to adopt the second strategy, since it is 
an on-site parameter. For the inter-site V, however, the local environment (the 
neighboring atoms) is important.  

A different method is hybrid functionals which are known to be accurate and can 
capture very well the missed physics.You can for example try HSE 06. One can 
starts with pure ZnS to see the fraction of the EXX (HF exchange) needed to 
match the well known experimental results, and then use this fraction in the 
doped system.
This is just a suggestion... I can't say, but I guess that the calculation time 
would less than the few weeks of DFT+U+V.
Best 
AH  
      

   On Wednesday, 22 May 2024 at 08:59:39 am GMT+1, Abdul Muhaymin 
 wrote:  
 
  
Dear Dr. HOUARI,
 
 Thank you for your reply. I did not correct the band gap in any system. I am 
hoping if I apply some U parameter to Zn-3d, Co-3d and maybe to S-3p, I can 
capture the physics better. In this pursuit, some V parameter might also be an 
option. But this is not the problem I am facing. I am facing problem on how to 
obtain these U and V values. For undoped, periodic system, we can get the value 
using hp.x with simple unit cell. But the problem is for aperiodic doped system 
like the one I have. 
 
 As you said, the calculated U from the 8 atoms ZnS unit cell is probably okay 
to use for 64 atoms supercell. But if I dope the unit cell (to get the U value 
of Co), this system (25% doping) is much different than the 64 atoms supercell 
(3.125% doping). And when I am trying to run hp.x directly for the 64 atoms (U 
applied only to the single Co), only a single iteration of 1 q point takes an 
hour using 2240 CPUs. So, it would take weeks to complete a calculation! 
 
 I am hoping maybe I can calculate the U parameter separately for Co unit cell 
(i.e., Co-HCP) and then maybe for Zn and S from ZnS unit cell. But I have no 
rationale to support that it should work. And also the inter-site parameters 
cannot be obtained following this. 
 
 Sincerely,
 Abdul
 
 On 5/21/2024 7:03 PM, Abdesalem Houari wrote:
  
 
  Dear Abdul Muhaymen, 
  You say that your results are fine, except the band gap ! How did you correct 
it in pure ZnS, before Co-doping ? 
  The most commun way in DFT is hybrid functionals (like HSE 06), which 
obviously are very demanding in computational cost.  So the DFT+U (+V) could be 
a nice alternative. Here I think you might need on-site U not only for Co, but 
also for Zn (and as you said may be S). Since ZnS is a band insulator and 
covalent compound, the inter-site V could play an important role. 
  In principle U and V parameters are neither transferable nor universal, but 
in your case ( calculated U from 8 atoms unit cell to use in 64 atoms 
supercell), I guess it should be OK !
  
  Best regards
  
   
  
   =
  Dr. Abdesalem HOUARI 
---
 Department of physics, Theoretical Physics Laboratory
 University of Bejaia-06000. Algeria.
 E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
 https://sites.google.com/site/houariabdeslam/homepage
 ===

  
  On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via users 
 wrote:  
  
   Hello all,
  
  I am investigating single TM dopant in wide band gap semiconductors such 
  as Co in ZnS. I am using a 64 atoms supercell where I replaced one of 
  the Zn atom with a Co atom. I tested several convergence with respect to 
  the supercell size. My results seem fine except the band gap. Now I want 
  to apply the U correction to that Co-3d (and maybe to S-2p). For this, 
  is it possible to use the unit cell (8 atoms) and run hp.x to get the U 
  values? Or do I have to run hp.x with the large supercell (2*2*2 unit 
  cell=64 atoms)?
  
  Also, at the beginning of our studies, during the structural relaxation 
  phase, we first found our lattice parameter for the host semiconductor 
  from multiple scf calculations and subsequently running an eos analysis 
  (ev.x). Then we ran relax calculation but not vc-relax. We keep this 
  lattice parameter constant and when introducing new dopants, we only 
  vary the atomic positions (calculation='relax'). In this case, when 
  running hp.x, could we replace the vc-relax calculation with relax 
  calculation to self-consistently get the U values?
  
  Thanks,
  Abdul Muhaymin
  Graduate (MS) student, Materials Science and Nanotechnology
  Bilkent University, Ankara.
  
  ___
  The Quantum ESPRESSO community stands by the Ukrainian
  people and expresses its concerns about the devast

Re: [QE-users] hp.x - appropriate way to handle single dopant

[Abdul Muhaymin via users]

Dear Dr. HOUARI,

Thank you for your reply. I did not correct the band gap in any system. 
I am hoping if I apply some U parameter to Zn-3d, Co-3d and maybe to 
S-3p, I can capture the physics better. In this pursuit, some V 
parameter might also be an option. But this is not the problem I am 
facing. I am facing problem on how to obtain these U and V values. For 
undoped, periodic system, we can get the value using hp.x with simple 
unit cell. But the problem is for aperiodic doped system like the one I 
have.


As you said, the calculated U from the 8 atoms ZnS unit cell is probably 
okay to use for 64 atoms supercell. But if I dope the unit cell (to get 
the U value of Co), this system (25% doping) is much different than the 
64 atoms supercell (3.125% doping). And when I am trying to run hp.x 
directly for the 64 atoms (U applied only to the single Co), only a 
single iteration of 1 q point takes an hour using 2240 CPUs. So, it 
would take weeks to complete a calculation!


I am hoping maybe I can calculate the U parameter separately for Co unit 
cell (i.e., Co-HCP) and then maybe for Zn and S from ZnS unit cell. But 
I have no rationale to support that it should work. And also the 
inter-site parameters cannot be obtained following this.


Sincerely,
Abdul

On 5/21/2024 7:03 PM, Abdesalem Houari wrote:

Dear Abdul Muhaymen,

You say that your results are fine, except the band gap ! How did you 
correct it in pure ZnS, before Co-doping ?
The most commun way in DFT is hybrid functionals (like HSE 06), which 
obviously are very demanding in computational cost. So the DFT+U (+V) 
could be a nice alternative. Here I think you might need on-site U not 
only for Co, but also for Zn (and as you said may be S). Since ZnS is 
a band insulator and covalent compound, the inter-site V could play an 
important role.


In principle U and V parameters are neither transferable nor 
universal, but in your case ( calculated U from 8 atoms unit cell to 
use in 64 atoms supercell), Iguess it should be OK !


Best regards



=
Dr. Abdesalem HOUARI
---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
===


On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via users 
 wrote:



Hello all,

I am investigating single TM dopant in wide band gap semiconductors such
as Co in ZnS. I am using a 64 atoms supercell where I replaced one of
the Zn atom with a Co atom. I tested several convergence with respect to
the supercell size. My results seem fine except the band gap. Now I want
to apply the U correction to that Co-3d (and maybe to S-2p). For this,
is it possible to use the unit cell (8 atoms) and run hp.x to get the U
values? Or do I have to run hp.x with the large supercell (2*2*2 unit
cell=64 atoms)?

Also, at the beginning of our studies, during the structural relaxation
phase, we first found our lattice parameter for the host semiconductor
from multiple scf calculations and subsequently running an eos analysis
(ev.x). Then we ran relax calculation but not vc-relax. We keep this
lattice parameter constant and when introducing new dopants, we only
vary the atomic positions (calculation='relax'). In this case, when
running hp.x, could we replace the vc-relax calculation with relax
calculation to self-consistently get the U values?

Thanks,
Abdul Muhaymin
Graduate (MS) student, Materials Science and Nanotechnology
Bilkent University, Ankara.

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users