[QE-users] Changing q2r.x and loto_2d default values in Thermo_pw.x

[Sitangshu Bhattacharya]

Dear Thermo_pw/Phonon users,

I am working with Thermo_pw version 1.5 compatible to QE 6.7 Max. Can
anyone let me know how can I manually set:
zasr='crystal',
loto_2d=.true.,
while doing a 'mur_lc_t' calculation using thermo_pw.x. It appears to me
that the default value of q2r.x for thermo_pw is 'simple'. The
manual/tutorial files of thermo_pw do not say how to change the default
values like the above ones.

With regards,
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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Re: [QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end

[Paolo Giannozzi]

Your Ti and O pseudopotential files do not contain atomic wavefunctions. 
When using Hubbard U with the "ortho-atomic" option, atomic 
wavefunctions are required, also on atoms without a Hubbard U term, I 
think. With "atomic" option, it should work.


Paolo

On 14/02/2024 07:22, 임용식 wrote:


Non si ricevono spesso messaggi di posta elettronica da 
dydtlr5...@gm.gist.ac.kr. Informazioni sul perché è importante 





Hello all~

I'm now calculating the "vc-relax" of EuTiO3 material using Scalar 
relativistic pseudopotentials. This material is antiferromanetic since 
Eu atoms consist of up & down magnetization uniformly.


Recently, the problem occured while calculating "vc-relax" . The error 
message is as follows:




Error in routine natomwfc_per_atom (1):

m_start > m_end



I don't know how to solve this problem. Although I searched the internet 
to solve this problem, I couldn't find appropriate solution.


Please help me.

Thank you.

P.S     I attach Input file("scf.in") & Output one("stdout.txt").



Yongsik Lym

Gwangju Institute Science & Technology.


*보낸 사람:* 임용식
*보낸 날짜:* 2024년 2월 14일 수요일 오후 3:17
*받는 사람:* users@lists.quantum-espresso.org 


*제목:* [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end

Hello all~

I'm now calculating the "vc-relax" of EuTiO3 material using Scalar 
relativistic pseudopotentials. This material is antiferromanetic since 
Eu atoms consist of up & down magnetization uniformly.


Recently, the problem occured while calculating "vc-relax" . The error 
message is as follows:




Error in routine natomwfc_per_atom (1):

m_start > m_end



I don't know how to solve this problem. Although I searched the internet 
to solve this problem, I couldn't find appropriate solution.


Please help me.

Thank you.

Yongsik Lym

Gwangju Institute Science & Technology.


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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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[QE-users] under estimate the bandgap in Quantum espresso

[PRASAD SANKALPA WANNINAYAKA]

I am studying the electronic properties of FeTiO3 using QE when calculating
the band structure using 'bands.x' calculation. I obtained the bandgap as
0.01eV but according to references that value is 2.54 eV. i need to know
why this is happening.

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Re: [QE-users] Error compiling QE 7.3

[Federico Verdicchio]

The output of "git --version" is:
git version 2.34.1


Il giorno gio 15 feb 2024 alle ore 12:55 Paolo Giannozzi <
paolo.gianno...@uniud.it> ha scritto:

> If you type "git --version" what do you get?
>
> Paolo
>
> On 2/15/24 12:27, Federico Verdicchio wrote:
> >
> > Non si ricevono spesso messaggi di posta elettronica da
> > federico.verdicc...@unicam.it. Informazioni sul perché è importante
> > 
> >
> >
> > Dear All,
> > I'm pretty new to QE and Unix environment in general.
> > Wanting to explore QE I downloaded the source code from their site. The
> > configuration was successful but when trying to compile the program with
> > make I get this error:
> > /Initialised empty Git repository in
> > /home/qe/external/lapack/.git/ usage: git remote add [] 
> >  -f, --fetch fetch the remote branches --tags import all tags and
> > associated objects when fetching or do not fetch any tag at all
> > (--no-tags) -t, --track  branch(es) to track -m, --master
> >  master branch --mirror[=(push|fetch)] set up remote as a mirror
> > to push to or fetch from /
> > /fatal: 'origin' does not appear to be a git repository
> > //fatal: Could not read from remote repository.
> > //Please make sure you have the correct access rights and the repository
> > exists. /
> > /fatal: 'FETCH_HEAD' is not a commit and a branch 'recorded_HEAD' cannot
> > be created from it
> > //make[1]: *** [extlibs_makefile:23: liblapack] Error 128
> > make[1]: Leaving directory '/home/qe/install' make: *** [Makefile:228:
> > liblapack] Error 2/
> > I tried on a windows machine using minGW/msys2, with a VM, and on a
> > Linux machine running Ubuntu.
> > Does anyone know How to solve this? Thank you so much!
> >
> > With regards,
> > Federico
> >
> > --
> > /Federico Verdicchio /
> > /Ph.D. in Chemical Sciences/
> > /School of Science and Technology - Chemistry Division/
> > /Via S. Agostino, 1/
> > /62032 Camerino (MC)/
> > /Italy/
> > /Phone: +39 334 2758061/
> > /
> > /
> > /
> > /
> >
> >
> >
> > ___
> > 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, Dipartimento Scienze Matematiche Informatiche e Fisiche
> Univ. Udine, Via delle Scienze 208, 33100 Udine, Italy, tel. 0432-558216
> Web: https://physicslab.uniud.it/persone/paolo-giannozzi
>


-- 
*Federico Verdicchio *
*Ph.D. in Chemical Sciences*
*School of Science and Technology - Chemistry Division*
*Via S. Agostino, 1*
*62032 Camerino (MC)*
*Italy*
*Phone: +39 334 2758061*

-- 

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Re: [QE-users] Error compiling QE 7.3

[Paolo Giannozzi]

If you type "git --version" what do you get?

Paolo

On 2/15/24 12:27, Federico Verdicchio wrote:


Non si ricevono spesso messaggi di posta elettronica da 
federico.verdicc...@unicam.it. Informazioni sul perché è importante 




Dear All,
I'm pretty new to QE and Unix environment in general.
Wanting to explore QE I downloaded the source code from their site. The 
configuration was successful but when trying to compile the program with 
make I get this error:
/Initialised empty Git repository in 
/home/qe/external/lapack/.git/ usage: git remote add []  
 -f, --fetch fetch the remote branches --tags import all tags and 
associated objects when fetching or do not fetch any tag at all 
(--no-tags) -t, --track  branch(es) to track -m, --master 
 master branch --mirror[=(push|fetch)] set up remote as a mirror 
to push to or fetch from /

/fatal: 'origin' does not appear to be a git repository
//fatal: Could not read from remote repository.
//Please make sure you have the correct access rights and the repository 
exists. /
/fatal: 'FETCH_HEAD' is not a commit and a branch 'recorded_HEAD' cannot 
be created from it

//make[1]: *** [extlibs_makefile:23: liblapack] Error 128
make[1]: Leaving directory '/home/qe/install' make: *** [Makefile:228: 
liblapack] Error 2/
I tried on a windows machine using minGW/msys2, with a VM, and on a 
Linux machine running Ubuntu.

Does anyone know How to solve this? Thank you so much!

With regards,
Federico

--
/Federico Verdicchio /
/Ph.D. in Chemical Sciences/
/School of Science and Technology - Chemistry Division/
/Via S. Agostino, 1/
/62032 Camerino (MC)/
/Italy/
/Phone: +39 334 2758061/
/
/
/
/



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--
Paolo Giannozzi, Dipartimento Scienze Matematiche Informatiche e Fisiche
Univ. Udine, Via delle Scienze 208, 33100 Udine, Italy, tel. 0432-558216
Web: https://physicslab.uniud.it/persone/paolo-giannozzi
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[QE-users] Error compiling QE 7.3

[Federico Verdicchio]

Dear All,
I'm pretty new to QE and Unix environment in general.
Wanting to explore QE I downloaded the source code from their site. The
configuration was successful but when trying to compile the program with
make I get this error:
*Initialised empty Git repository in /home/qe/external/lapack/.git/ usage:
git remote add []   -f, --fetch fetch the remote
branches --tags import all tags and associated objects when fetching or do
not fetch any tag at all (--no-tags) -t, --track  branch(es) to
track -m, --master  master branch --mirror[=(push|fetch)] set up
remote as a mirror to push to or fetch from *

*fatal: 'origin' does not appear to be a git repository *
*fatal: Could not read from remote repository. **Please make sure you have
the correct access rights and the repository exists. *

*fatal: 'FETCH_HEAD' is not a commit and a branch 'recorded_HEAD' cannot be
created from it *
*make[1]: *** [extlibs_makefile:23: liblapack] Error 128 make[1]: Leaving
directory '/home/qe/install' make: *** [Makefile:228: liblapack] Error 2*
I tried on a windows machine using minGW/msys2, with a VM, and on a Linux
machine running Ubuntu.
Does anyone know How to solve this? Thank you so much!

With regards,
Federico

-- 
*Federico Verdicchio *
*Ph.D. in Chemical Sciences*
*School of Science and Technology - Chemistry Division*
*Via S. Agostino, 1*
*62032 Camerino (MC)*
*Italy*
*Phone: +39 334 2758061*

-- 

___
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Re: [QE-users] pw.x - understanding magnetization

[Ing . Martin Matas]

Dear Abdul,

starting_magnetization is the initial ratio of the number of polarized 
electrons to the total number of valence electrons for the respective atomic 
species. Therefore, it ranges from –1.0 (all spins down) through 0.0 (paired 
spins) to +1.0 (all spins up). It is used to construct the first guess for the 
wave function, but the magnetic configuration will likely change during the 
self-consistent optimization.
Your particular case apparently converged to one given result regardless of the 
initial magnitude of the homogeneously distributed magnetic moment, but 
starting_magnetization is generally able to affect the resulting wave function; 
e.g., you can often force the system to end up in a ferromagnetic state, in a 
non-magnetic state, or in one of several different anti-ferromagnetic states 
with a varied distribution of spin-up and spin-down atoms in the lattice.
In addition to starting_magnetization, there is the tot_magnetization keyword, 
defining the total magnetization of the simulation cell, fixed during the 
entire calculation.

The reason why the sum of magnetic moments per site is smaller than the total 
magnetization is, indeed, the fact that the spheres do not fill the entire 
simulation cell.

Hope that helps.

Martin Matas
University of West Bohemia
Czech Republic


 Čtvrtek, Únor 15, 2024 10:19 CET, Abdul Muhaymin via users 
 napsal:

> Hello QE users,
> 
> I am trying to understand how to appropriately set the starting_magnetization 
> value and how to interpret the output related to magnetization in the pw.x. I 
> tested for a simple system (BCC Fe) with various starting_magnetization and 
> observed that it doesn't matter. The total energy, total magnetization, and 
> absolute magnetization values remain the same. So, does this mean any 
> starting_magnetization value can be used?
> 
> Secondly, when I observe the "Magnetic moment per site (integrated on atomic 
> sphere of radius R)" values, and sum up all the magnetic moments, it doesn't 
> match with the total magnetization or absolute magnetization which is 
> reported at the end (in Bohr mag/cell). The sum of magnetic moment per site 
> is always less than the sum of total magnetization. What could be the reason 
> for this? Is this because magnetic moment per site is integrated on atomic 
> sphere of radius R where R < 1?
> 
> Sincerely,
> Abdul Muhaymin,
> Graduate(MS) Student, Institute of Materials Science and Nanotechnology,
> Bilkent University, Ankara.

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[QE-users] pw.x - understanding magnetization

[Abdul Muhaymin via users]

Hello QE users,

I am trying to understand how to appropriately set the 
|starting_magnetization |value and how to interpret the output related 
to magnetization in the pw.x. I tested for a simple system (BCC Fe) with 
various |starting_magnetization |and observed that it doesn't matter. 
The |total energy, total magnetization, and absolute magnetization| 
values remain the same. So, does this mean any |starting_magnetization 
|value can be used?


Secondly, when I observe the "|Magnetic moment per site (integrated on 
atomic sphere of radius R)|" values, and sum up all the magnetic 
moments, it doesn't match with the |total magnetization| or |absolute 
magnetization| which is reported at the end |(in Bohr mag/cell)|. The 
sum of magnetic moment per site is always less than the sum of total 
magnetization. What could be the reason for this? Is this because 
magnetic moment per site is integrated on atomic sphere of radius R 
where R < 1?


Sincerely,
Abdul Muhaymin,
Graduate(MS) Student, Institute of Materials Science and Nanotechnology,
Bilkent University, Ankara.___
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Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2

[RABONE Jeremy]

Hello,


  That's the thing - the calculations run as they should, everything is 
apparently as it should be but the frequencies are shifted significantly. I 
have done a few other tests of other charged clusters and H2O vs H3O+ and 
comparison with finite differences calculations and it genuinely seems that 
some correction for charged cells that was originally applied in PHonon is no 
longer applied.


It is no great problem since these calculations are fine using finite 
differences, but I was just curious as to what has happened and whether it was 
intentional (i.e. should calculations that were done using the old version be 
considered more approximate).


Kind regards,


Jeremy



De : users  de la part de Lorenzo 
Paulatto 
Envoyé : mercredi 14 février 2024 17:23
À : users@lists.quantum-espresso.org
Objet : Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 
7.2


Hello,

On top of what Paola says, I would recommend checking the output of pw.x first. 
If the total energy calculation is not identical, the phonons results will be 
widely different. And if there is a difference in the total energy calculation, 
it could be traced back more easily to a change in the code.

kind regards.


On 14/02/2024 11:14, RABONE Jeremy wrote:

Hello,


  I have re-run a Phonon calculation for a charged cluster that was done using 
version 5.1 with version 7.2 and the results are completely different; there is 
a large positive shift in the frequencies. Can somebody tell me what was done 
differently in 5.1 for charged cells ?


Kind regards,


Jeremy Rabone



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--
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IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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