Re: [QE-users] LIBXC versus internal QE functionals

2024-05-26 Thread Abdesalem Houari via users 
Dear All,
I'm sorry, I have written my previous email in rush !After checking well the 
exchange-correlation document (Modules/funct.f90), my first issue seems 
resolved. 
I found that "pbe"   = "sla+pw+pbx+pbc" (= XC-001I-004I-003I-004I-000I-000I).So 
the true PBE needs, not only "pbx" exchange + "pbc" correlation, but also "sla" 
exchange + "pw" correlation. 

Thanks.
A. Houari
 

On Sunday, 26 May 2024 at 08:54:24 pm GMT+1, Abdesalem Houari via users 
 wrote:  
 
 Dear All,
I wanted to do a calculation test using PBE-functional from LIBXC and compare 
it to the internal QE one. As a test, I opted for body centered cubic (bcc) 
iron.
I'm a bit puzzled by the differences in the results.
- First, for PBE from LIBXC, following the QE user-guide on how to use LIBXC, I 
put the following input: input_dft='XC-000I-000I-101L-130L-000I-000I'. I 
obtained a total energy value of -39.08694619 Ry.

- Then, for QE internal PBE functional, after having a look to 
Modules/funct.f90 file, I deduced the PBE should be forced from the input as 
follow: input_dft='XC-000I-000I-003I-004I-000I-000I'. Here I was quite 
surprised  obtaining a different value of the total energy  -31.22123378 Ry... 
It seems like it is not the correct PBE ?

- When I just use NC-PP (Fe.pbe-mt_fhi.UPF) without forcing the input_dft, I 
get a similar result to LIBXC-PBE ... The same result is obtained also when I 
forced the input_dft, but including LDA-exchange (Slater)+correlation (PW) i.e. 
input_dft='XC-001I-004I-003I-004I-000I-000I'

I'm really confused ! I would be grateful if some could give a bit of 
explanation, on how the input_dft works exactly ? especially with respect to 
the Module/funct.f90 file which gives all the internal functionals.  


I would also ask for another issue. It is explained in the PW manuel that 
input_dft overrides the PP. Normally, if I'm not wrong, whatever the kind of 
the PP given in the input file (PBE or other; norm-conserving or ultra-soft or 
PAW potential), the code will discard it and does not look at it at all when 
input_dft is forced.Here also I'm confused, I forced the input_dft as: 
input_dft='XC-001I-004I-003I-004I-000I-000I', with two different PP 
(Fe.pbe-mt_fhi.UPF and Fe.pbe-spn-rrkjus_psl.0.2.1.UPF); and the total energies 
are completely different !  

Thanks a lot in advance

Sincerely yours.


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

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[QE-users] LIBXC versus internal QE functionals

2024-05-26 Thread Abdesalem Houari via users 
Dear All,
I wanted to do a calculation test using PBE-functional from LIBXC and compare 
it to the internal QE one. As a test, I opted for body centered cubic (bcc) 
iron.
I'm a bit puzzled by the differences in the results.
- First, for PBE from LIBXC, following the QE user-guide on how to use LIBXC, I 
put the following input: input_dft='XC-000I-000I-101L-130L-000I-000I'. I 
obtained a total energy value of -39.08694619 Ry.

- Then, for QE internal PBE functional, after having a look to 
Modules/funct.f90 file, I deduced the PBE should be forced from the input as 
follow: input_dft='XC-000I-000I-003I-004I-000I-000I'. Here I was quite 
surprised  obtaining a different value of the total energy  -31.22123378 Ry... 
It seems like it is not the correct PBE ?

- When I just use NC-PP (Fe.pbe-mt_fhi.UPF) without forcing the input_dft, I 
get a similar result to LIBXC-PBE ... The same result is obtained also when I 
forced the input_dft, but including LDA-exchange (Slater)+correlation (PW) i.e. 
input_dft='XC-001I-004I-003I-004I-000I-000I'

I'm really confused ! I would be grateful if some could give a bit of 
explanation, on how the input_dft works exactly ? especially with respect to 
the Module/funct.f90 file which gives all the internal functionals.  


I would also ask for another issue. It is explained in the PW manuel that 
input_dft overrides the PP. Normally, if I'm not wrong, whatever the kind of 
the PP given in the input file (PBE or other; norm-conserving or ultra-soft or 
PAW potential), the code will discard it and does not look at it at all when 
input_dft is forced.Here also I'm confused, I forced the input_dft as: 
input_dft='XC-001I-004I-003I-004I-000I-000I', with two different PP 
(Fe.pbe-mt_fhi.UPF and Fe.pbe-spn-rrkjus_psl.0.2.1.UPF); and the total energies 
are completely different !  

Thanks a lot in advance

Sincerely yours.


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

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Re: [QE-users] [SPAM] Re: ML-MoS2 fatbands: two questions/bugs

2024-05-26 Thread Husak Michal via users 
Related note:
Cut of is the function of the used pseudopotential.
It have no sense to use higer cut of than the one for witch the pseudopotential 
was designed,
becouse othervise the source of error starts to be the pseudopotencial, not the 
cut-off.

Michal Husak
UCT Prague

From: users  on behalf of Kazume 
NISHIDATE 
Sent: Sunday, May 26, 2024 3:20:16 PM
To: Quantum ESPRESSO users Forum
Subject: [SPAM] Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

Just a note.

High cutoff energy may not be the reason for the spike. You can
increase it as much as you want since it just increases the accuracy
by increasing the number of plane waves. I wanted to say that a
moderate energy cutoff is enough to produce reasonably accurate
result.


> 2024/05/26 21:45、Vahid Askarpour のメール:
>
> Either the high cutoff is the cause of the spikes or  QE was not built 
> properly on our cluster.



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

2024-05-26 Thread Kazume NISHIDATE 
Just a note.

High cutoff energy may not be the reason for the spike. You can
increase it as much as you want since it just increases the accuracy
by increasing the number of plane waves. I wanted to say that a
moderate energy cutoff is enough to produce reasonably accurate
result.


> 2024/05/26 21:45、Vahid Askarpour のメール:
> 
> Either the high cutoff is the cause of the spikes or  QE was not built 
> properly on our cluster. 



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
The Quantum ESPRESSO community stands by the Ukrainian
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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

2024-05-26 Thread Vahid Askarpour 
Hi Kazume,

Thank you for checking the fatbands. Either the high cutoff is the cause of the 
spikes or  QE was not built properly on our cluster. I will redo using your 
settings and if the spikes persist, the issue is likely the QE build.

Again, thank you for this test.

Cheers,
Vahid

On May 26, 2024, at 4:07 AM, Kazume NISHIDATE  wrote:

CAUTION: The Sender of this email is not from within Dalhousie.

Here is my result (fatband one).
M to K points with 100 divisions.

No spikes.

> 2024/05/25 9:15、Vahid Askarpour のメール:
>
> I do not get spikes in the band structure either ( I use PBE 
> fully-relativistic PSPs from PseudoDojo). It is the fatbands in which I get 
> the spikes. My guess is there is a bug in the plotband.x code or I might be 
> missing something here.

Your cutoff energy seems me too high.
I used the following.
——
ecutwfc =  40.0,
ecutrho = 250.0,
—


I used the pseudo-potentials of:
Mo 95.95 Mo.rel-pz-spn-rrkjus_psl.0.2.UPF
S 32.065 S.rel-pz-n-rrkjus_psl.0.1.UPF

I used the setting of ‘plotband.in’ as

MoS2.bands.dat
17 26
-5 5
MoS2.bands
MoS2.bands.ps
 0.002425
 0.1  0.002425
——





西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Error while phonon calculation (ph.x)

2024-05-26 Thread Vahid Askarpour 
Dear Hasan,

GaAs is a semiconductor. Hence “fixed” occupation as confirmed by Lorenzo.

Cheers,
Vahid

On May 26, 2024, at 1:12 AM, Md. Jahid Hasan Sagor  wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Dear Vahid,

I have run it with "Fixed" occupations. It works. But usually Isn't it for 
insulators (fixed occupation)?

Best
Hasan

On Fri, May 24, 2024 at 5:21 PM Vahid Askarpour 
mailto:vh261...@dal.ca>> wrote:
Why not use occupations=‘fixed’?

Cheers,
Vahid

On May 24, 2024, at 5:53 PM, Md. Jahid Hasan Sagor 
mailto:md.sa...@maine.edu>> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.
Hi Lorenzo,

Thank you for your response. But Here I am using GaAs, it's a semiconductor, 
but still I am getting the message.

Thanks

Best
Hasan

On Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero 
mailto:lbast...@uni-bremen.de>> wrote:
Hello,

Dielectric constant in metals is “infinite”. There’s no static response to a 
static electric field (you would generate an electric current).
As such, any long-range correction to the force-constants is not needed in 
metals, if that is the reason why you were trying to compute these quantities.

Best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor 
mailto:md.sa...@maine.edu>> ha scritto:

Hi Dear QE Experts,

I am trying to calculate second order force constants for GaAs. I successfully 
ran pw.x, but after that when I ran ph.x, I got the following error.

ask # 0 from phq_readin : error # 1 no electric. field with metals

Input files are attached here. I have used epsil = .true. for phonon 
calculation to calculate born charge and dielectric constant.
Would you please give some solutions for this?

Best
Md Jahid Hasan
Mechanical Engg
PhD Student
University of Maine

http://ph.in/>>http://scf.in/>>___
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Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

2024-05-26 Thread Kazume NISHIDATE 
Here is my result (fatband one).
M to K points with 100 divisions.

No spikes.

> 2024/05/25 9:15、Vahid Askarpour のメール:
> 
> I do not get spikes in the band structure either ( I use PBE 
> fully-relativistic PSPs from PseudoDojo). It is the fatbands in which I get 
> the spikes. My guess is there is a bug in the plotband.x code or I might be 
> missing something here. 

Your cutoff energy seems me too high.
I used the following.
——
ecutwfc =  40.0,
ecutrho = 250.0,
—


I used the pseudo-potentials of:
Mo 95.95 Mo.rel-pz-spn-rrkjus_psl.0.2.UPF
S 32.065 S.rel-pz-n-rrkjus_psl.0.1.UPF

I used the setting of ‘plotband.in’ as 

MoS2.bands.dat
17 26
-5 5
MoS2.bands
MoS2.bands.ps
 0.002425
 0.1  0.002425
——




band_compressed.pdf
Description: Adobe PDF document



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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Re: [QE-users] Error while phonon calculation (ph.x)

2024-05-26 Thread Lorenzo Bastonero 
Dear Hasan,As correctly suggested, do use fixed occupations for insulators, as you don’t need to use smearing (and you should not for phonons on insulators).Best,LorenzoInviato da iPhoneIl giorno 26 mag 2024, alle ore 06:16, Md. Jahid Hasan Sagor  ha scritto:Dear 
Lorenzo,I have changed the pbesol potential too in my next run. Usually, I use (https://www.materialscloud.org/work/tools/qeinputgenerator) the website to generate input files and download pseudopotential from there. Would you let me know how I can know which type of potential is best for semiconductors/Insulators?Thank youBestHasan

On Fri, May 24, 2024 at 5:13 PM Lorenzo Bastonero  wrote:If you’re using PBEsol there is a chance that it (wrongly) describes it as a (band) metal.Lorenzo
Lorenzo BastoneroPhD StudentU Bremen Excellence Chair,Bremen Center for Computational Materials Science,and MAPEX Center for Materials and ProcessesUniversity of BremenFaculty of Production EngineeringTAB-Building, Room 3.32Am Fallturm 128359 Bremen, DEhttp://www.hmi.uni-bremen.de/

Il giorno 24 mag 2024, alle ore 22:53, Md. Jahid Hasan Sagor  ha scritto:Hi Lorenzo,Thank you for your response. But Here I am using GaAs, it's a semiconductor, but still I am getting the message.ThanksBestHasanOn Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero  wrote:Hello,Dielectric constant in metals is “infinite”. There’s no static response to a static electric field (you would generate an electric current).As such, any long-range correction to the force-constants is not needed in metals, if that is the reason why you were trying to compute these quantities.Best,Lorenzo
Lorenzo BastoneroPhD StudentU Bremen Excellence Chair,Bremen Center for Computational Materials Science,and MAPEX Center for Materials and ProcessesUniversity of BremenFaculty of Production EngineeringTAB-Building, Room 3.32Am Fallturm 128359 Bremen, DEhttp://www.hmi.uni-bremen.de/

Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor  ha scritto:Hi Dear QE Experts,I am trying to calculate second order force constants for GaAs. I successfully ran pw.x, but after that when I ran ph.x, I got the following error. ask # 0 from phq_readin : error # 1 no electric. field with metalsInput files are attached here. I have used epsil = .true. for phonon calculation to calculate born charge and dielectric constant. Would you please give some solutions for this?BestMd Jahid HasanMechanical EnggPhD StudentUniversity of Maine
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