from:"Zhou Jianqiang"

[QE-users] 回复: degauss and smearing

2019-10-02 Thread Zhou Jianqiang

You can google "smearing temperature in metal" for getting more detailed 
information. e.g.,
http://cmt.dur.ac.uk/sjc/Castep_Lectures2/lecture16.PDF

note that there are serval seaming functions that can be used, so that to ask a 
specific number without choosing a functions is meaningless.  e.g., in this 
work we used 0.005 Hartree Dirac smearing function to converge bulk aluminum.
https://arxiv.org/pdf/1811.12217.pdf
arXiv:1811.12217v1 [cond-mat.str-el] 29 Nov 
2018
2 FIG. 1. (Left and right panels) Calculated spectral functions (shifted along 
k z as detailed in [45]) and (middle panel) exper- imental ARPES image in the L 
direction. The results of ab initio GW+C calculations are without (left panel) 
and with
arxiv.org


you care calculating a standard testing system, you can find a lot of 
references on bulk aluminum first-principle calculations. You should search for 
them and read them, and compare your results with them.


Cheers,

Sky
--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky
tel : +33 (0)1 69 33 44 85

发件人: users  代表 Pooja Vyas 

发送时间: 2019年10月2日 7:19
收件人: users@lists.quantum-espresso.org 
主题: [QE-users] degauss and smearing

What does smearing and degauss actually mean? between what values shall I 
choose degauss value for Aluminium? Can I know a range of values?
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[QE-users] 回复: Degauss vlaue

2019-10-02 Thread Zhou Jianqiang

This is a parameter you need to converge for metal. you need to converge both k 
point grid and smearing temperature.

Cheers,

Sky

--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky
tel : +33 (0)1 69 33 44 85

发件人: users  代表 Pooja Vyas 

发送时间: 2019年10月2日 6:43
收件人: users@lists.quantum-espresso.org 
主题: [QE-users] Degauss vlaue

What value of degauss should I choose for scf calculation of Aluminium?


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[QE-users] 回复: Plasmons

2019-09-18 Thread Zhou Jianqiang

I doubt if you can obtain this from QE or not. The plot is essentially the 
-Im\epsilon_Q{\omega}^{-1}. You can have a look at the Yambo tutail for 
computing this object from QE DFT calculations.
 http://www.yambo-code.org/index.php
YAMBO code - The Yambo project
Yambo is a FORTRAN/C code for Many-Body calculations in solid state and 
molecular physics. Yambo relies on the Kohn-Sham wavefunctions generated by two 
DFT public codes: abinit, and PWscf.The code was originally developed in the 
Condensed Matter Theoretical Group of the Physics Department at the University 
of Rome "Tor Vergata" by Andrea Marini. ...
www.yambo-code.org


--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky
tel : +33 (0)1 69 33 44 85


发件人: users  代表 kazem zhour 

发送时间: 2019年9月15日 6:16
收件人: users@lists.quantum-espresso.org 
主题: [QE-users] Plasmons

I'm studying the plasmonic properties of graphene decorated with some metals. 
I'm using epsilon.x in my study, but I saw the attached graphs published in 
reference "Despoja, Vito, et al. Physical Review B 87.7 (2013): 075447." and we 
would like to reproduce such outcomes for our research. Please tell me the 
steps needed to be followed to reproduce such graphs.

Kazem Zhour
PhD student
University of Santiago de compostela
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[QE-users] 回复: Format of filp output file in bands.x

2019-06-04 Thread Zhou Jianqiang

This might help for building up supercells:
https://burai.readthedocs.io/en/latest/
BURAI ― BURAI 1.3 documentation
This system is developed as JavaFX application, and requires Java Runtime 
Environment (JRE).
burai.readthedocs.io


--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky
tel : +33 (0)1 69 33 44 85

发件人: users  代表 elch...@auth.gr 

发送时间: 2019年6月4日 7:44
收件人: Quantum Espresso users Forum
主题: Re: [QE-users] Format of filp output file in bands.x

Hello all,


I have managed to make a script that takes out the results after going
through the source code, however, I see now that for each k-point the
occupied bands may differ and this complicates things a bit for me. Is
there any other way to make a plot of the momentum matrix elements in
QE??


Regards,

Eleni







Quoting elch...@auth.gr:

> So, I've managed to bring the file into the format:
>
> kx  ky  kz  20(??) 1(??) and the rest of the columns.
>
> My bands are 64, the columns are 2642. My k-points are 225.
>
>
> Any clues???
>
> Thank you.
>
> Eleni
>
>
>
>
>
> Quoting elch...@auth.gr:
>
>> Hello everyone,
>>
>> Is there a guide on the format of the filp file in the bands.x
>> calculation for me to parse it?
>>
>>
>> Regards,
>>
>> Eleni
>>
>>
>> --
>> Dr. Eleni Chatzikyriakou
>> Computational Physics lab
>> Aristotle University of Thessaloniki
>> elch...@auth.gr - tel:+30 2310 998109
>>
>> ___
>> Quantum Espresso is supported by MaX 
>> (www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elch...@auth.gr - tel:+30 2310 998109
>
> ___
> Quantum Espresso is supported by MaX 
> (www.max-centre.eu/quantum-espresso)
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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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[QE-users] 答复: 答复: WEST CODE 3.0

2019-02-28 Thread Zhou Jianqiang

I just have a quick look at the WEST manual, the GW on HES06 should be 
correctly implemented... Sorry for my previous fast reply.

Sky

--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85

发件人: users  代表 Zhou Jianqiang 

发送时间: 2019年2月28日 15:54
收件人: Lucas Nicolás Lodeiro Moraga; Quantum Espresso users Forum
主题: [QE-users] 答复: WEST CODE 3.0

Hi Lucas,

Normally GW is done on top of KS-LDA. You want to do GW on top of hybrid 
functionals whose validity needs to be carefully checked, because of double 
counting in the two approximations. I am not aware of the WEST code maybe their 
GW implementation already takes into account the exchange included in different 
hybrid functionals like HSE06. If not this might explain the discrepancies in 
your benchmark.

Cheers,

Sky

--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85

发件人: users  代表 Lucas Nicolás Lodeiro 
Moraga 
发送时间: 2019年2月28日 15:44
收件人: users@lists.quantum-espresso.org
主题: [QE-users] WEST CODE 3.0

Hello community.

I want to do a G0W0 calculation over HSE06 and PBE0 calculation, with WEST code 
(version 3.0), but I'm facing some difficulties and discrepancies.

After I have done a G0W0 over PBEsol and PBE calculation over the same 
structure (system) and the required time to complete the calculation it is 
around 24 hrs, but in hybrid case the time is absurdly greater. Is this normal?.
On the other hand, I have done a benchmark for an simple system, and i found 
discrepances in the quasi-particle energy (about 0.1 and 1.0 eV) between Gamma 
and GammaComplex (Kpoints = Gamma and Kpoints = Automatic 1 1 1 0 0 0 
respectively).

I read the Govoni's papers, and send to him some doubts, but he did not answer 
to me, for that I ask here. There are somebody with experience in WEST code?
I need someone with whom I can talk about these issues and give feedback.

Regards!
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[QE-users] 答复: WEST CODE 3.0

2019-02-28 Thread Zhou Jianqiang

Hi Lucas,

Normally GW is done on top of KS-LDA. You want to do GW on top of hybrid 
functionals whose validity needs to be carefully checked, because of double 
counting in the two approximations. I am not aware of the WEST code maybe their 
GW implementation already takes into account the exchange included in different 
hybrid functionals like HSE06. If not this might explain the discrepancies in 
your benchmark.

Cheers,

Sky

--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky
tel : +33 (0)1 69 33 44 85

发件人: users  代表 Lucas Nicolás Lodeiro 
Moraga 
发送时间: 2019年2月28日 15:44
收件人: users@lists.quantum-espresso.org
主题: [QE-users] WEST CODE 3.0

Hello community.

I want to do a G0W0 calculation over HSE06 and PBE0 calculation, with WEST code 
(version 3.0), but I'm facing some difficulties and discrepancies.

After I have done a G0W0 over PBEsol and PBE calculation over the same 
structure (system) and the required time to complete the calculation it is 
around 24 hrs, but in hybrid case the time is absurdly greater. Is this normal?.
On the other hand, I have done a benchmark for an simple system, and i found 
discrepances in the quasi-particle energy (about 0.1 and 1.0 eV) between Gamma 
and GammaComplex (Kpoints = Gamma and Kpoints = Automatic 1 1 1 0 0 0 
respectively).

I read the Govoni's papers, and send to him some doubts, but he did not answer 
to me, for that I ask here. There are somebody with experience in WEST code?
I need someone with whom I can talk about these issues and give feedback.

Regards!
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[QE-users] 答复: Problem when running pw.x relax calculation on supercomputer

2018-11-19 Thread Zhou Jianqiang

It is simply because you do not have the required library in the cluster where 
you submit the job. This should be solved by your system manager of the 
cluster. It can be simply solved by giving correctly the compiler and libraries 
in your submission script.

Cheers,

Sky

--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky
tel : +33 (0)1 69 33 44 85

发件人: users  代表 Paolo Giannozzi 

发送时间: 2018年11月19日 14:15
收件人: Quantum Espresso users Forum
主题: Re: [QE-users] Problem when running pw.x relax calculation on supercomputer

On Mon, Nov 19, 2018 at 3:04 PM Chan, Edmund 
mailto:thc...@exeter.ac.uk>> wrote:


It is not a problem regarding submitting the job to supercomputer

it is not a problem of QE either. See here:
https://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#SECTION00060010

Paolo
--
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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[Pw_forum] 答复: 答复: 答复: PW input ibrav = 0

2018-02-27 Thread Zhou Jianqiang

Thank you very much for your information, and I will discuss this issue with my 
boss (Matteo Calandra) and see what to do next.


Cheers,

Sky


--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85



发件人: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> 代表 Pietro Delugas 
<pdelu...@sissa.it>
发送时间: 2018年2月27日 6:21
收件人: PWSCF Forum
主题: Re: [Pw_forum] 答复: 答复: PW input ibrav = 0

It runs.  but you are still using two pseudopotentials made for different 
functionals and it is wrong.

Il 26 feb 2018 10:29 PM, Zhou Jianqiang <jqzhou_...@hotmail.com> ha scritto:

Thank you very much! By changing the order, the code finally runs!


All the best,


Sky


--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85



发件人: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> 代表 Pietro Delugas 
<pdelu...@sissa.it>
发送时间: 2018年2月26日 19:36
收件人: PWSCF Forum
主题: Re: [Pw_forum] 答复: PW input ibrav = 0


The order is different and there is Hubbard_U(1) set in both inputs. In one 
case refering to to Ti d orbitals in the other case it is refering to Se; for 
which the program should actually stop, because it is not no l is defined and 
the program sets l the index to -1.
The program is possibly writing something out of bounds and causing the check 
on dft to fail.


Il 26 feb 2018 6:24 PM, Lorenzo Paulatto <paul...@gmail.com> ha scritto:
It looks like you are using two pseudopotentials with different functionals, 
this is not allowed and will cause an error independently of the ibrav value. I 
don't think changing the order of the elements can make a difference, this is 
probably a PEBKAC. Take a consistent choice of pseudopotentials and you will 
not have this problem anymore.

--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Feb 26, 2018 17:45, "Zhou Jianqiang" 
<jqzhou_...@hotmail.com<mailto:jqzhou_...@hotmail.com>> wrote:

Dear Paolo,


I really did not find anything else different... Here I attach the result from 
a vimdiff.


Many thanks!


Sky


--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85<tel:01%2069%2033%2044%2085>



发件人: pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> 
<pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>> 代表 Paolo 
Giannozzi <p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>>
发送时间: 2018年2月26日 12:45
收件人: PWSCF Forum
主题: Re: [Pw_forum] PW input ibrav = 0

The error you get cannot come from  ibrav, a, c, cell_parameter. Please do a 
"diff" of the two inputs and you will find something else.

On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang 
<jqzhou_...@hotmail.com<mailto:jqzhou_...@hotmail.com>> wrote:

Dear Developers,


I have a problem when setting ibrav = 0. I did two tests and the only 
differences between the two are:

  1.
 ibrav=  4,
 celldm(1)=6.6893,
 celldm(3)=1.697,

2.
 ibrav =  0,
 A = 3.53600 ,

CELL_PARAMETERS {alat}
  0.866025403784439  -0.500   0.000
  0.000   1.000   0.000
  0.000   0.000   1.697963800904977

The first test can run, but the second run reports error message:

 Error in routine set_dft_from_name (1):
  conflicting values for icorr


Can someone tell me the reason? I am using " Program PWSCF v.6.2".

Many thanks!

Sky



--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Universit

[Pw_forum] 答复: 答复: PW input ibrav = 0

2018-02-26 Thread Zhou Jianqiang

Thank you very much! By changing the order, the code finally runs!


All the best,


Sky


--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85



发件人: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> 代表 Pietro Delugas 
<pdelu...@sissa.it>
发送时间: 2018年2月26日 19:36
收件人: PWSCF Forum
主题: Re: [Pw_forum] 答复: PW input ibrav = 0


The order is different and there is Hubbard_U(1) set in both inputs. In one 
case refering to to Ti d orbitals in the other case it is refering to Se; for 
which the program should actually stop, because it is not no l is defined and 
the program sets l the index to -1.
The program is possibly writing something out of bounds and causing the check 
on dft to fail.


Il 26 feb 2018 6:24 PM, Lorenzo Paulatto <paul...@gmail.com> ha scritto:
It looks like you are using two pseudopotentials with different functionals, 
this is not allowed and will cause an error independently of the ibrav value. I 
don't think changing the order of the elements can make a difference, this is 
probably a PEBKAC. Take a consistent choice of pseudopotentials and you will 
not have this problem anymore.

--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Feb 26, 2018 17:45, "Zhou Jianqiang" 
<jqzhou_...@hotmail.com<mailto:jqzhou_...@hotmail.com>> wrote:

Dear Paolo,


I really did not find anything else different... Here I attach the result from 
a vimdiff.


Many thanks!


Sky


--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85<tel:01%2069%2033%2044%2085>



发件人: pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> 
<pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org>> 代表 Paolo 
Giannozzi <p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>>
发送时间: 2018年2月26日 12:45
收件人: PWSCF Forum
主题: Re: [Pw_forum] PW input ibrav = 0

The error you get cannot come from  ibrav, a, c, cell_parameter. Please do a 
"diff" of the two inputs and you will find something else.

On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang 
<jqzhou_...@hotmail.com<mailto:jqzhou_...@hotmail.com>> wrote:

Dear Developers,


I have a problem when setting ibrav = 0. I did two tests and the only 
differences between the two are:

  1.
 ibrav=  4,
 celldm(1)=6.6893,
 celldm(3)=1.697,

2.
 ibrav =  0,
 A = 3.53600 ,

CELL_PARAMETERS {alat}
  0.866025403784439  -0.500   0.000
  0.000   1.000   0.000
  0.000   0.000   1.697963800904977

The first test can run, but the second run reports error message:

 Error in routine set_dft_from_name (1):
  conflicting values for icorr


Can someone tell me the reason? I am using " Program PWSCF v.6.2".

Many thanks!

Sky



--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85<tel:+33%201%2069%2033%2044%2085>

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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<tel:+39%200432%20558216>, fax 
+39-0432-558222<tel:+39%200432%20558222>


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[Pw_forum] PW input ibrav = 0

2018-02-26 Thread Zhou Jianqiang

Dear Developers,


I have a problem when setting ibrav = 0. I did two tests and the only 
differences between the two are:

  1.
 ibrav=  4,
 celldm(1)=6.6893,
 celldm(3)=1.697,

2.
 ibrav =  0,
 A = 3.53600 ,

CELL_PARAMETERS {alat}
  0.866025403784439  -0.500   0.000
  0.000   1.000   0.000
  0.000   0.000   1.697963800904977

The first test can run, but the second run reports error message:

 Error in routine set_dft_from_name (1):
  conflicting values for icorr


Can someone tell me the reason? I am using " Program PWSCF v.6.2".

Many thanks!

Sky



--
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky
tel : +33 (0)1 69 33 44 85
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