Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data

[Marcelo Falcão de Oliveira via users]

Dear Rezaee,

   Follow this link:


https://docs.google.com/spreadsheets/d/1tCognzRwZsJuR9MUC7lkCkm4twChH48n/edit?usp=drive_link=110109392087915045068=true=true

p.s.: It doesn't work in google, download instead.

   See the references, especially the first two.

Regards,

Em qui., 23 de nov. de 2023 às 12:33, Elham Rezaee 
escreveu:

>
>
> Thank you so much for your generous offer to share the. I would love to
> take a look at it.
>
> Could you please send me the spreadsheet ? It would be a great help for my
> current project.
>
> Best,
>
> Elham Rezaee
>
>  PhD student at UNB/Canada
>
> ------
> *From:* users  on behalf of
> Marcelo Falcão de Oliveira via users 
> *Sent:* Wednesday, November 22, 2023 2:43 PM
> *To:* Mpayami ; Quantum ESPRESSO users Forum <
> users@lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] Guidance Required for Stiffness Matrix
> Calculation from Stress and Strain Data
>
> ❗External message: Use caution.
>
> Dear Rezaee,
>
>   If it helps I have an excel spreadsheet that automatically calculates
> the elastic constants for you. You just copy and paste data from QE to the
> spreadsheet and vice versa. It automatically calculates 6 possible
> distortions for your unit cell, thus you run the QE calculations and paste
> back the stress matrices, thus you'll have all elastic constants. It also
> checks the stiffness matrix for elastic stability (eigenvalues) as well as
> calculates averages of Voigt, Reuss and Voigt-Reuss-Hill. The references
> used for all that are also cited in the spreadsheet. Just let me know.
>
> Regards,
>
> Em qua., 22 de nov. de 2023 às 14:46, Mpayami via users <
> users@lists.quantum-espresso.org> escreveu:
>
> Dear Elham,
>
> Hi.
> Once I was interested to do such direct calculations, I followed the
> method outlined in the following link:
>
>
> https://docs.materialsproject.org/methodology/materials-methodology/elasticity
>
> as well as the notes provided by Prof. Andrea Dal Corso in the DOC folder
> of Thermo_pw.
>
> Secondly, as Prof. Nicola Marzari suggested in reply to your post, please
> mention your affiliation in your posts.
>
> Hope that helps.
>
> Besr regards,
> Mahmoud Payami
>
> NSTRI, AEOI
> Tehran, Iran
> Email: mpay...@aeoi.org.ir
> Phone: +98(0)2182066504
> 
>
> - Original Message -
> --
> From: Elham Rezaee (elham.rez...@unb.ca)
> Date: 01/09/1402 15:54
> To: users@lists.quantum-espresso.org
> Subject: [QE-users] Guidance Required for Stiffness Matrix Calculation
> from Stress and Strain Data
>
> Hi Team,
>
> I am reaching out for some clarification on the procedure for calculating
> the stiffness matrix. I understand that it involves applying various
> strains to our crystalline structure and then measuring the corresponding
> stress matrices, but I am unsure about the details of this process.
>
> My plan is to apply strains in the range of -1% to +1%. The approach, as I
> understand it, is to begin by adjusting the 'a' parameter in the
> x-direction by +1%, and then proceed to modify the other cell parameters
> such as 'ay', and so on. However, I am unclear about how to systematically
> organize the relationship between each applied strain and the resulting 3x3
> stress tensor. This organization is crucial for the accurate assembly of
> the stiffness matrix.
>
> Additionally, the sequence in which the cell parameters should be deformed
> is a point of uncertainty for me. A clear and systematic approach is
> necessary to ensure the correct construction of the stiffness matrix, which
> is essential for calculating the elastic properties of our material.
>
> I aim to perform these calculations independently to acquire the stiffness
> matrix, like those found in the Material Project database, to further
> evaluate the material's elastic properties.
>
> Could you please provide guidance or point me to resources that could help
> clarify how to properly organize the strain and stress matrices and
> determine the sequence of cell parameter deformations?
>
> Thanks,
> Elham
> --
> ___
> 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
&g

Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data

[Marcelo Falcão de Oliveira via users]

Dear Rezaee,

  If it helps I have an excel spreadsheet that automatically calculates the
elastic constants for you. You just copy and paste data from QE to the
spreadsheet and vice versa. It automatically calculates 6 possible
distortions for your unit cell, thus you run the QE calculations and paste
back the stress matrices, thus you'll have all elastic constants. It also
checks the stiffness matrix for elastic stability (eigenvalues) as well as
calculates averages of Voigt, Reuss and Voigt-Reuss-Hill. The references
used for all that are also cited in the spreadsheet. Just let me know.

Regards,

Em qua., 22 de nov. de 2023 às 14:46, Mpayami via users <
users@lists.quantum-espresso.org> escreveu:

> Dear Elham,
>
> Hi.
> Once I was interested to do such direct calculations, I followed the
> method outlined in the following link:
>
>
> https://docs.materialsproject.org/methodology/materials-methodology/elasticity
>
> as well as the notes provided by Prof. Andrea Dal Corso in the DOC folder
> of Thermo_pw.
>
> Secondly, as Prof. Nicola Marzari suggested in reply to your post, please
> mention your affiliation in your posts.
>
> Hope that helps.
>
> Besr regards,
> Mahmoud Payami
>
> NSTRI, AEOI
> Tehran, Iran
> Email: mpay...@aeoi.org.ir
> Phone: +98(0)2182066504
> 
>
> - Original Message -
> --
> From: Elham Rezaee (elham.rez...@unb.ca)
> Date: 01/09/1402 15:54
> To: users@lists.quantum-espresso.org
> Subject: [QE-users] Guidance Required for Stiffness Matrix Calculation
> from Stress and Strain Data
>
> Hi Team,
>
> I am reaching out for some clarification on the procedure for calculating
> the stiffness matrix. I understand that it involves applying various
> strains to our crystalline structure and then measuring the corresponding
> stress matrices, but I am unsure about the details of this process.
>
> My plan is to apply strains in the range of -1% to +1%. The approach, as I
> understand it, is to begin by adjusting the 'a' parameter in the
> x-direction by +1%, and then proceed to modify the other cell parameters
> such as 'ay', and so on. However, I am unclear about how to systematically
> organize the relationship between each applied strain and the resulting 3x3
> stress tensor. This organization is crucial for the accurate assembly of
> the stiffness matrix.
>
> Additionally, the sequence in which the cell parameters should be deformed
> is a point of uncertainty for me. A clear and systematic approach is
> necessary to ensure the correct construction of the stiffness matrix, which
> is essential for calculating the elastic properties of our material.
>
> I aim to perform these calculations independently to acquire the stiffness
> matrix, like those found in the Material Project database, to further
> evaluate the material's elastic properties.
>
> Could you please provide guidance or point me to resources that could help
> clarify how to properly organize the strain and stress matrices and
> determine the sequence of cell parameter deformations?
>
> Thanks,
> Elham
> --
> ___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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 

Re: [QE-users] on k-point mesh

[Marcelo Falcão de Oliveira via users]

Dear Mahmoud,

   Use this command:

K_POINT (automatic)
nk1 nk2 nk3 sk1 sk2 sk3

   From pw.x manual:

automatic :

automatically generated uniform grid of k-points, i.e,
generates ( nk1, nk2, nk3 ) grid with ( sk1, sk2, sk3 ) offset.






For further details see:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1487





Best regards,


Em qua., 14 de dez. de 2022 às 13:43, Mahmoud Payami Shabestari via users <
users@lists.quantum-espresso.org> escreveu:

> Hi All.
> I wonder if there is an option to specify the k-point mesh in BZ in the
> form of uniform k-point density.
> Any comments is highly appreciated.
>
> Bests,
>
> Mahmoud Payami
> NSTRI, AEOI, Tehran, Iran
> Email: mpay...@aeoi.org.ir
> Phone: +98 (0)21 82066504
> 
>
> ___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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] postprocessing with plotband.x

[Marcelo Falcão de Oliveira via users]

Dear Henry,

I used to have such errors when using any kind of text editors, because
weird hidden characters were placed at the line ends. Try to use a very
simple editor like vim or something similar. Perhaps it helps.

Best regards,

Em qua., 14 de dez. de 2022 às 11:07, henry odhiambo via users <
users@lists.quantum-espresso.org> escreveu:

> Dear  all,
>
> I am doing band structure calculations. I reached a point where I have
> generated the bands.dat file. However when running plotband.x I  get the
> following error message:
>
> STOP Error reading file header
>
> I would appreciate any suggestion.
>
> Attached  are the bands.dat file and the plotband.x input
>
> Thank you
>
> Henry Odhiambo Otunga
> Department of Physics and Materials Science
> Maseno University
> Kenya___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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] SCF calculation with no convergence

[Marcelo Falcão de Oliveira via users]

Dear Bruna,

  I would suggest reducing mixing_beta even more, around 0.05, and also
adding smearing. I understand that your system is an oxide however, as far
as I know, smearing can improve convergence. Actually I'm working on a
metallic system with 4 elements, 108 atoms and it converges before 100
steps with a scf accuracy of 1d-6 by using mixing_beta=0.05. By the way,
why is your ecutrho so large in comparison with ecutwfc?

Best regards,

Em seg., 21 de nov. de 2022 às 16:40, BRUNA NÁDIA NEVES DA SILVA <
brunane...@ice.ufjf.br> escreveu:

> Dear QE Users,
>
> I'm trying to run an 'SCF' calculation using the structure below, and the
> SCF has not converged after +100 iterations.
> About the atomic positions, I made some adjustments to the chemical bonds
> and the angles, so I think it's not about a wrong structure. It's also not
> a PAW-PP issue because I've been working with those PP's for a long time.
> According to some suggestions in the forum, I put ecutwfc > 50 Ry and the
> mixing_beta lower than the default values. Unfortunately, changing these
> variables has not solved this case yet...
>
> Please can you all help me with this? I appreciate that
>
> Regards,
>
> Bruna
>
> --
> Dra. Bruna Nádia Neves da Silva
> (ORCID: -0002-8806-5903)
> *Grupo de Físico-Química de Sólidos e Interfaces*
>
>
> * www.ufjf.br/gfqsi  Universidade Federal de
> Juiz de Fora CEP 36036-330 Juiz de Fora - MG -Brasil*
> ___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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] Difference in k-path for electron and phonon bands

[Marcelo Falcão de Oliveira via users]

Dear Arthur,

   I agree with Giovanni. Notice that ph.x uses q vectors in units
of 2pi/a0 therefore I think you should use the option tpiba_b for your k
vectors in pw.x.

Best regards,

Em qua., 19 de out. de 2022 às 03:59, Arthur Arthur via users <
users@lists.quantum-espresso.org> escreveu:

> Dear Users and Developers,
> I would like to plot phonons band structure calculated in the following
> way:
> scf (pw.x) -> ph (ph.x) -> q2r (q2r.x) -> matdyn (matdyn.x) -> plotband
> (plotband.x)
>
> and electron band structure calculated in the following way:
> scf (pw.x) -> nscf (pw.x) -> bands (pw.x) -> bands (bands.x)
>
> Of course, both calculations for the same parameters and k-path generated
> using the xcrysden.
> Unfortunately, I found the difference in the high-symmetry line (please
> see attachment).
> For phonons, the line is longer and the positions of K and M are
> inconsistent with these obtained for electrons.
>
> Something is wrong because the high-symmetry line and G-K-M-G positions
> should be the same. Where could be a mistake?
>
> Thank you for your response.
>
> Arthur
> University of Birmingham
>
> ___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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] unable to produce spin resolved DOS and bands using ISPIN=2

[Marcelo Falcão de Oliveira via users]

Dear Eesha,

I think you should try starting_magnetization = 1 for breaking the
symmetry. See the pw.x manual, it states that "Note that if you start from
zero initial magnetization, you will invariably end up in a nonmagnetic
(zero magnetization) state."


Em qua., 5 de out. de 2022 às 11:34, Eesha Sanjay Andharia <
esand...@uark.edu> escreveu:

> Hi,
>   I am trying to learn spin-resolved DOS and Bands calculation using 2D
> CrI3 as an example. It is doing the calculations without any error.
> However, the spin up and spin down channel are exactly the same
> qualitatively and quantitatively.
>
> Here is my scf input file:
> 
> calculation = 'scf'
> prefix = 'fe'
> outdir = './outdir'
> pseudo_dir = './'
> /
> 
> ibrav=0,
> nat=8, ntyp=2,
> ecutwfc=100
> ecutrho=320
> occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01
> nspin = 2
> starting_magnetization(1)=0.0
> /
> 
> conv_thr=1e-8
> scf_must_converge=.false.
> /
> CELL_PARAMETERS (angstrom)
>7.001419316   0.008830943  -0.000517448
>   -3.493061776   6.067846109  -0.000447671
>   -0.002172744  -0.003419026  31.372097072
> ATOMIC_SPECIES
>  Cr  51.9961 Cr.UPF
>  I   126.90447 I.UPF
> ATOMIC_POSITIONS (crystal)
> I 0.25035429380.10945660080.1850260516
> I 0.52619010000.74976099880.1849459020
> I 0.89138387880.47297919910.184272
> Cr0.55632260030.44368770250.2346298016
> Cr0.22097205990.77905457240.2346176233
> I 0.52685337390.10858783670.2844905983
> I 0.25034897360.47394902500.2843122327
> I 0.89057968340.74951906290.2842432735
> K_POINTS (automatic)
>   8 8 1 0 0 0
>
> Do I need to provide starting magnetization for both the atoms? Will that
> have any effect? Or is there some other input flag that I need to use?
> Please help.
>
> Best,
> Eesha
>
> ___
> 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
>


-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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] Fixing of positions of axis in 2-d materials

[Marcelo Falcão de Oliveira via users]

Dear Singh,

   I would not fix Z since you could have a kind of zig-zag bonding in your
sheet (I don't actually know how your structure is...), instead I would fix
just one atom in the space of the supercell, by putting 0 0 0 in front of
its coordinates (see if_pos(1), if_pos(2), if_pos(3) in the manual of pw.x).

Best regards,

Em seg., 19 de set. de 2022 às 10:08, naval singh via users <
users@lists.quantum-espresso.org> escreveu:

> Hello all,
> i am working on 2 D sheet and i was confused about one thing that whether
> one should fix the z -coordinate doing relaxation(not vc-relaxation ) for
> calculation , and in which conditions do we fix the positions except for
> slab model
> ___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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] q2r with qplot

[Marcelo Falcão de Oliveira via users]

Dear Aleksandra,

   I suggest the following.

   For ph.x:

Title line

outdir = 'your output dir'
prefix = 'must be the prefix of your pw.x input'
ldisp=.true.
nq1=4
nq2=4
nq3=4
/

   For q2r.x:

   
   fildyn='matdyn'  ! the prefix of the dynamical matrices produced by ph.x
   flfrc='name.ifc'   ! any output name for the IFC file
   zasr='crystal' ! or any acoustic sum rule you want
   /

   For matdyn.x

   
   asr='crystal'  ! the same acoustic sum rule used in q2r
   flfrc='name.ifc'  ! the output file of qr2.x
   q_in_band_form=.true.
   /
   3
   0.5 0.5 0.5 n1 ! n1 is the number of points you want in between 0.5 0.5
0.5 and 0.0 0.0 0.0
   0.0 0.0 0.0 n2 ! n2 is the number of points you want in between 0.0 0.0
0.0 and 0.5 0.5 0.0
   0.5 0.5 0.0 1

Best regards,

Em dom., 18 de set. de 2022 às 10:15, Aleksandra Oranskaia <
aleksandra.oransk...@kaust.edu.sa> escreveu:

> Dear QE-community,
>
> Can please someone suggest the input for q2r.x for the following case:
>
> ph.x input
> 
> ...
> ldisp = .False., qplot = .True.
> ...
> /
> 5
> 0.5 0.5 0.5 1 !1st
> 0.25 0.25 0.25 1
> 0.0 0.0 0.0 1 !2nd
> 0.25 0.25 0.0 1
> 0.5 0.5 0.0 1 !3rd
>
> How to feed them q2r.x? I want to continue with the phonon bands exactly
> in between (0.5 0.5 0.5) - (0.0 0.0 0.0) - (0.5 0.5 0.0) using the
> calculation for five q-points, but am stuck with the q2r input.
>
> I tried this (and other options) but it did not work:
> 
> ...
> /
> 1 1 1
> 5
> file.G1
> file.G2
> file.G3
> file.G4
> file.G5
>
>
> I will be very happy with the hints. Thank you!
> --
> Best wishes,
> Al., phd candidate in chemical sciences
> 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
> https://cpms.kaust.edu.sa/
>
> --
> This message and its contents, including attachments are intended solely
> for the original recipient. If you are not the intended recipient or have
> received this message in error, please notify me immediately and delete
> this message from your computer system. Any unauthorized use or
> distribution is prohibited. Please consider the environment before printing
> this email.___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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
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Re: [QE-users] About matdyn.x and choice of "selected lines"

[Marcelo Falcão de Oliveira via users]

Dear Patrizio,

   See the following document in order to understand how to generate paths
of q-points in the BZ with matdyn:
   https://www.quantum-espresso.org/Doc/INPUT_MATDYN.html#idm132

   To find usual BZ paths for different structures use this online tool:
   https://www.materialscloud.org/work/tools/seekpath

Best regards,

Em qua., 20 de jul. de 2022 às 10:35,  escreveu:

> Hello everybody,
>
> in the example03 about the calc. of e-ph coupling in FCC aluminum,
> https://github.com/QEF/q-e/tree/master/PHonon/examples/example03,
> at a certain point it writes
>
> 5) Calculate gamma on selected lines using "matdyn.x" (dos=.false.)
>
> and in the input files these "selected lines" are indicated as follows:
>
> 19
>0.000 0.0 0.0 0.0
>0.125 0.0 0.0 0.0
>0.250 0.0 0.0 0.0
>0.375 0.0 0.0 0.0
>0.500 0.0 0.0 0.0
>0.750 0.0 0.0 0.0
>1.000 0.0 0.0 0.0
>0.825 0.125 0.125 0.0
>0.750 0.250 0.250 0.0
>0.625 0.375 0.375 0.0
>0.500 0.500 0.500 0.0
>0.325 0.325 0.325 0.0
>0.250 0.250 0.250 0.0
>0.125 0.125 0.125 0.0
>0.000 0.000 0.000 0.0
>0.125 0.125 0.000 0.0
>0.250 0.250 0.000 0.0
>0.325 0.325 0.000 0.0
>0.500 0.500 0.000 0.0
>
>
> I kindly ask you:
> 1. How the lines are identified, do they draw a path connecting each
> point or they start from Gamma and reach each point, or...?
> 2. How to identify these lines in metals with a different structure,
> example hexagonal hcp, or in the case the Fermi surface is different
> from the one of aluminum even fr the same symmetry?
>
> Thanks in advance
>
> Patrizio
>
> --
>
> Patrizio Graziosi, PhD
>
> Research Scientist
>
> CNR - ISMN
> Institute for the Study of Nanostructured Materials
>
> ___
> 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
>


-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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
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Re: [QE-users] Medium-entropy materials

[Marcelo Falcão de Oliveira via users]

Dear Connor Wilson,

   I suggest you using the QE input generator at Materials Cloud website:
https://www.materialscloud.org/work/tools/qeinputgenerator

Best regards,

Em seg., 18 de jul. de 2022 às 10:46, Connor Wilson 
escreveu:

> Hi everyone,
>
> I am trying to obtain a converged SCF calculation (using Quantum ESPRESSO,
> version 7.0) for the medium-entropy oxide (CoCuMgZn)0.25 O. This material
> crystalizes in the rocksalt structure. I am using a 64-atom supercell. I
> have attached my input file at the end of this message.
>
> My problem is: after 50 iterations, my calculations show no trend towards
> convergence (ie. the 'estimated scf accuracies' in the pw.x output file
> stabilize around 0.5 Ry). I have made the following adjustments in an
> effort to achieve better convergence:
>
>- using degauss values of 0.001, 0.01, 0.02
>- using a 6 x 6 x 6 K-mesh
>- using mixing_beta of 0.05, 0.1, 0.2
>- using ecutwfc of 60, 70, 100 (each with 10x ecutrho)
>- using PBEsol, PBE pseudopotentials
>
> My question is: do you think it is possible to achieve a converged SCF
> calculation using QE? If it is, what might an appropriate value of conv_thr
> be, and could you suggest other changes to my input file I could try?
>
> Thank you for your time,
>
>
> Connor Wilson
> Brock University
> Department of Mathematics and Science
> 1812 Sir Issac Brock Way, St. Catharines, ON, CAN, L2S 3A1
>
>
>
>
>
>
>  pw.x input ###
>
> 
>   calculation = 'scf',
>   prefix = 'MEO',
>   tstress = .true.,
>   tprnfor = .true.,
>   restart_mode = 'from_scratch',
>   outdir = '/home/cw279/projects/def-crandles/cw279/MEO/222c/alat'
>   pseudo_dir = '/home/cw279/pseudo',
> /
>
> 
>   ibrav = 1,
>   celldm(1) = 15.1,
>   nat = 64,
>   ntyp = 5,
>   ecutwfc = 100,
>   ecutrho = 1000,
>   occupations = 'smearing',
>   smearing = 'mv',
>   degauss = 0.01,
> /
>
> 
>   electron_maxstep = 50,
>   mixing_beta = 0.1,
>   conv_thr  = 1.0d-6,
>   mixing_mode = 'local-TF',
>   mixing_ndim = 10,
> /
>
> ATOMIC_SPECIES
>   Mg  24.305   Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF
>   O   15.9994  O.pbe-n-kjpaw_psl.1.0.0.UPF
>   Zn  65.380   Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
>   Ni  58.6934  Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
>   Co  58.9332  Co.pbe-spn-kjpaw_psl.0.3.1.UPF
>
> K_POINTS {automatic}
>   4 4 4  0 0 0
>
> ATOMIC_POSITIONS {crystal}
> 
>
> ___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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] banduppy for band unfolding

[Marcelo Falcão de Oliveira via users]

Dear Ken,

   You can use the seek-path from materials cloud as already said, but if
you want specify the number of points in your BZ path just use the
following python script, also based on seek-path library:

https://drive.google.com/file/d/1D1wWzAUx47ym6QZP_bttMA5ZWSzXnaF_/view?usp=sharing

Best regards,

Em qua., 2 de mar. de 2022 às 14:05, kenneth senados <
kenneth.sena...@ustp.edu.ph> escreveu:

> Dear QE Users,
>
> I am studying the tutorial files for banduppy used for band unfolding.
>
> I would like to ask how this "K_POINTS  crystal" below has been generated.
> I tried kpoints.x but the kpoints below does not match with the output of
> kpoints.x
>
>
> -
> K_POINTS crystal
> 84
>   0.0.0.1
>   0.0.038461540.1
>   0.0.076923080.1
>   0.0.115384620.1
>   0.0.153846150.1
>   0.0.192307690.1
>   0.0.230769230.1
>   0.0.269230770.1
>   0.0.307692310.1
>   0.0.346153850.1
>   0.0.384615380.1
>   0.0.423076920.1
>   0.0.461538460.1
>   0.0.50000.1
>   0.0.538461540.1
>   0.0.576923080.1
>   0.0.615384620.1
>   0.0.653846150.1
>   0.0.692307690.1
>   0.0.730769230.1
>   0.0.769230770.1
>   0.0.807692310.1
>   0.0.846153850.1
>   0.0.884615380.1
>   0.0.923076920.1
>   0.0.961538460.1
>   0.022727270.022727270.022727271
>   0.026785710.026785710.1
>   0.031250000.0.031250001
>   0.045454550.045454550.045454551
>   0.053571430.053571430.1
>   0.06250.0.06251
>   0.068181820.068181820.068181821
>   0.080357140.080357140.1
>   0.090909090.090909090.090909091
>   0.093750000.0.093750001
>   0.107142860.107142860.1
>   0.113636360.113636360.113636361
>   0.12500.0.12501
>   0.133928570.133928570.1
>   0.136363640.136363640.136363641
>   0.156250000.0.156250001
>   0.159090910.159090910.159090911
>   0.160714290.160714290.1
>   0.181818180.181818180.181818181
>   0.18750.0.18751
>   0.18750.18750.1
>   0.204545450.204545450.204545451
>   0.214285710.214285710.1
>   0.218750000.0.218750001
>   0.227272730.227272730.227272731
>   0.241071430.241071430.1
>   0.25000.0.25001
>   0.25000.25000.25001
>   0.267857140.267857140.1
>   0.272727270.272727270.272727271
>   0.294642860.294642860.1
>   0.295454550.295454550.295454551
>   0.318181820.318181820.318181821
>   0.321428570.321428570.1
>   0.340909090.340909090.340909091
>   0.348214290.348214290.1
>   0.363636360.363636360.363636361
>   0.37500.37500.1
>   0.386363640.386363640.386363641
>   0.401785710.401785710.1
>   0.409090910.409090910.409090911
>   0.428571430.428571430.1
>   0.431818180.431818180.431818181
>   0.454545450.454545450.454545451
>   0.455357140.455357140.1
>   0.477272730.477272730.477272731
>   0.482142860.482142860.1
>   0.50000.50000.50001
>   0.508928570.508928570.1
>   0.535714290.535714290.1
>   0.56250.56250.1
>   0.589285710.589285710.1
>   0.616071430.616071430.1
>   0.642857140.642857140.1
>   0.669642860.669642860.1
>   0.696428570.696428570.1
>   0.723214290.723214290.1
>   0.75000.75000.1
>
> 
>
> any help is much appreciated.
>
> Thank you.
>
> Best regards,
>
> Ken
>
> Disclaimer:
> *The 

Re: [QE-users] Defining C diamond structure cp.x

[Marcelo Falcão de Oliveira via users]

Dear Juniper,

Perhaps I could help a bit.
From the crystallographic point of view you don't need 18 atoms to
represent the diamond structure, actually you need only 1 atom at (0,0,0),
because the symmetry operations (translations and rotations) of the Fd-3m
space group will take care of generating the whole structure (the infinite
structure) and not only the representation of a single conventional unit
cell.
For a nice pictographic representation, yes, you need to draw 18 atoms.
Thus, when you input the diamond CIF file, with just one atom at (0,0,0),
in the Vesta software, for example, it will apply the symmetry operations
and generate a nice representation with 18 atoms. If you use more atoms
than needed the software will just superimpose them and you'll not notice.
 Regarding MD with QE you have, at least, translational symmetry, i.e.,
you have periodic boundary conditions of your unit cell, regardless what it
is. That's why you can't use the 18 positions because you are going to
superimpose many of them and the potentials will not be correctly
calculated. Therefore you have some options to generate your simulation box
by using this periodic boundary condition, as already pointed out by
others, for example, by using ibrav=0, ibrav=1 or even ibrav=2.
 The way you input the structure will not affect the calculation
accuracy if it is done properly. Of course you'll notice minor differences
because of numeric approximations but all of them must give closely the
same results. The calculation velocity will be greatly affected. If you use
a very simple primitive cell with only 2 atoms the calculation will be
faster then using a conventional unit cell with 8 atoms.
 Regarding accurate results, much more important than the way you input
your structure is the calculation method and the convergence tests you must
apply for being sure that your calculation is performing properly.
Therefore, choosing the correct potential, the correct k-mesh, energy
cutoffs and related things are far more important for having accurate
results than the way you input your structure.
If you really want to understand how QE works I strongly suggest you to
follow the tutorials of the web page (
https://www.quantum-espresso.org/tutorials/). It will take some time but at
the end you'll realize that you have saved time. They worked fine for me.
   A final remark, since you are going to work with crystals, going more
deep in the subject with a good crystallography book is also a good idea.
It looks like a long way in the beginning but you certainly will save time
at the end.

Best regards,

Em seg., 28 de fev. de 2022 às 20:39, Juniper Savchick 
escreveu:

> To all,
>
> It is my understanding that in material science the crystal lattice
> structure is an FCC structure with 4 extra atoms inside of it. My PhD
> supervisor describes it as two overlapping FCC lattice structures. To
> create a visualization of this structure you must define the positions of
> 18 atoms where most of those atoms are only partially inside the unit cell.
> Therefore we say that there are 8 Carbon atoms inside the diamond crystal
> lattice structure. However, when you perform MD calculations you must use
> whole atoms because fractional atoms are non-physical. Therefore I need to
> define the position of 18 atoms to model the entire diamond crystal lattice.
>
> I was under the impression that the ibrav parameter in cp.x was used to
> fill out the remaining atomic positions based on the two atomic positions
> we define in the input file. I would like to verify this by defining my own
> atomic positions and using the CELL_PARAMETERS section of the cp.x input
> (ibrav=0). However, when I do this cp.x gives infinite or null data output
> values for energy and pressure.
>
> I am confused as to why my "18atom.txt" input (see google drive link in
> original message) will not work properly. I have a decent understanding of
> the physics but am confused about implementation via cp.x. I have been
> using Avogadro2 to visualize each structure, generate atomic positions and
> lattice vectors, and then implement this data into my cp.x input files.
> This method works fine when I define 8 atoms but once I try to scale up to
> all 18 atoms cp.x gives the aforementioned nonsensical outputs.
>
> Does anyone have any recommendations for how I can get my "18atom.txt"
> input file to execute properly?
>
> Sincerely,
> Juniper Savchick
> Graduate Assistant
> Virginia Commonwealth University
>
>  QE inputs
> 
>
>
> On Mon, Feb 28, 2022 at 2:31 PM Juniper Savchick 
> wrote:
>
>> Hello,
>>
>> I am a graduate assistant at Virginia Commonwealth University and I am
>> using Quantum Espresso to perform CP molecular dynamics calculations. I
>> would like to run a simple set up of a single Carbon Diamond crystal
>> structure. My ultimate research goal is to generate equations of state for
>> 

Re: [QE-users] how to choose properly the parameters value of nq1, nq2 nq3 in the ph.x inputfile.

[Marcelo Falcão de Oliveira via users]

Dear Yang Gang,

   I am learning QE but I would proceed like this:
https://docs.google.com/document/d/1rA9VMpg_cQrmGpTiAalpF6J4LEIzDU2MrbSXNosxNI0/edit?usp=sharing
   I hope it helps.

Best regards,

Em qui., 27 de jan. de 2022 às 09:23, Gang Yang 
escreveu:

> Dear QE experts:
> I am doing phonon dynamics calculation. I want to obtain the second force
> constants using QE ph.x and q2r.x module. For the ph.x calculation, how to
> choose properly the parameters value of nq1,nq2 nq3 in the ph.x inputfiles.
> As you know, the parameters nq1,nq2,nq3 determine the number of outputfile
> dyn. I saw someone using nq1=2,nq2=2, nq3=2. or nq1=8,nq2=8,nq3=8. et al .
> if the paramter nq1,nq2 nq3 is too large, the calculation time is too long.
> if the parermeters nq1,nq2, nq3 is too small, I don't konw whether it will
> affect the precision of second force constants. in addtion, i also found
> the some specical nq1,nq2,nq3 value are not allowed for asymmetric
> structure.  therefore, my question is if I want to obtain a reasonable
> second force constants using q2r.x,  how I can choose the parameters value
> of nq1,nq2 nq3 when I using ph.x calculation in 10 atom primitive cell?
> Thank you very much.
> have a good day.
>
> Yang Gang
> Institut des Nanotechnologies de Lyon (INL) - UMR5270
> Ecole Centrale de Lyon
> 36, Avenue Guy de Collongue
> 69 134 Ecully Cedex
> Tél.: +33 (0)7 64 83 01 70
>
> ___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x

[Marcelo Falcão de Oliveira via users]

Dear Patrizio,

   Thank you for your suggestion! I didn't know about Perturbo! I'll try
the whole package later. By the time being my simple script is doing the
job to work with PHonon.

Best regards,

Em qui., 20 de jan. de 2022 às 02:41,  escreveu:

> Hi,
>
> you might have a go with perturbo code, just google perturbo code or
> go at https://perturbo-code.github.io/ .
> The first steps are purely qe based and might do the job.
>
> Patrizio
>
>
> Marcelo Falcão de Oliveira via users
>  ha scritto:
>
> > Dear Hongyi Zhao,
> >
> >I understand that and have also checked the Seek-path online tool at
> > materials cloud website. However I could not figure out a way to get
> many q
> > (or k) points along the paths. The matdyn.x needs many points along the
> > path as an input, let's say 400. That's why I have made such a script
> using
> > the seek-path module.
> >
> > Thank you for your prompt response, best regards,
> >
> > Em qua., 19 de jan. de 2022 às 21:42, Hongyi Zhao  >
> > escreveu:
> >
> >> On Thu, Jan 20, 2022 at 8:39 AM Hongyi Zhao 
> wrote:
> >> >
> >> > On Thu, Jan 20, 2022 at 5:55 AM Marcelo Falcão de Oliveira via users
> >> >  wrote:
> >> > >
> >> > > Dear QE users,
> >> > >
> >> > > I could not find a script or online tool for automatic generation of
> >> explicit q points along BZ paths, necessary as an input for matdyn.x
> >> (PHonon). So, I decided to write a script based on the Seek-path python
> >> module (https://pypi.org/project/seekpath/).
> >> > > Perhaps someone can find it useful, below follows the link for
> >> downloading. Or probably  someone knows a better way to do that, in
> such a
> >> case, please, let me know.
> >> > >
> >> > >
> >>
> https://drive.google.com/file/d/1D1wWzAUx47ym6QZP_bttMA5ZWSzXnaF_/view?usp=sharing
> >> > >
> >> > > Best regards and nice calculations to everyone,
> >> >
> >> > The k points and q points are the same thing, just with different
> >> > names. So for all this kind of work, using seekpath is sufficient. See
> >> > here [1] for details.
> >> >
> >> > [1] https://github.com/giovannipizzi/seekpath/issues/83
> >>
> >> See also the online web version of the seekpath tool for more
> >> convenient and intuitive use:
> >>
> >> https://github.com/materialscloud-org/tools-seekpath
> >>
> >> Regards,
> >> HZ
> >>
> >
> >
> > --
> > Marcelo Falcão de Oliveira
> > Professor Associado
> > Departamento de Engenharia de Materiais
> > EESC - USP
> > Av. João Dagnone, 1100,  Jd. Sta Angelina
> > CEP: 13563-120, São Carlos - SP - Brasil
> > e-mail: marcelo.fal...@usp.br
> > Fone: (16) 3373-9583
> > Fax: (16) 3373-9590
> > Agenda:
> >
> http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
>
>
>
> --
>
> Patrizio Graziosi, PhD
>
> Research Scientist
>
> CNR - ISMN
> Institute for the Study of Nanostructured Materials
>
> ___
> 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



-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x

[Marcelo Falcão de Oliveira via users]

Dear Hongyi Zhao,

   I understand that and have also checked the Seek-path online tool at
materials cloud website. However I could not figure out a way to get many q
(or k) points along the paths. The matdyn.x needs many points along the
path as an input, let's say 400. That's why I have made such a script using
the seek-path module.

Thank you for your prompt response, best regards,

Em qua., 19 de jan. de 2022 às 21:42, Hongyi Zhao 
escreveu:

> On Thu, Jan 20, 2022 at 8:39 AM Hongyi Zhao  wrote:
> >
> > On Thu, Jan 20, 2022 at 5:55 AM Marcelo Falcão de Oliveira via users
> >  wrote:
> > >
> > > Dear QE users,
> > >
> > > I could not find a script or online tool for automatic generation of
> explicit q points along BZ paths, necessary as an input for matdyn.x
> (PHonon). So, I decided to write a script based on the Seek-path python
> module (https://pypi.org/project/seekpath/).
> > > Perhaps someone can find it useful, below follows the link for
> downloading. Or probably  someone knows a better way to do that, in such a
> case, please, let me know.
> > >
> > >
> https://drive.google.com/file/d/1D1wWzAUx47ym6QZP_bttMA5ZWSzXnaF_/view?usp=sharing
> > >
> > > Best regards and nice calculations to everyone,
> >
> > The k points and q points are the same thing, just with different
> > names. So for all this kind of work, using seekpath is sufficient. See
> > here [1] for details.
> >
> > [1] https://github.com/giovannipizzi/seekpath/issues/83
>
> See also the online web version of the seekpath tool for more
> convenient and intuitive use:
>
> https://github.com/materialscloud-org/tools-seekpath
>
> Regards,
> HZ
>


-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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users mailing list users@lists.quantum-espresso.org
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[QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x

[Marcelo Falcão de Oliveira via users]

Dear QE users,

I could not find a script or online tool for automatic generation of
explicit q points along BZ paths, necessary as an input for matdyn.x
(PHonon). So, I decided to write a script based on the Seek-path python
module (https://pypi.org/project/seekpath/).
Perhaps someone can find it useful, below follows the link for downloading.
Or probably  someone knows a better way to do that, in such a case, please,
let me know.

https://drive.google.com/file/d/1D1wWzAUx47ym6QZP_bttMA5ZWSzXnaF_/view?usp=sharing

Best regards and nice calculations to everyone,

-- 
Marcelo Falcão de Oliveira
Professor
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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[QE-users] [QE-GPU] compilation with SDK 21.5 and CUDA 11.4

[Marcelo Falcão de Oliveira via users]

Dear QE users,

   I'm trying to compile pw.x with SDK 21.5 and CUDA toolkit 11.4 regarding
2 Tesla K20c gpus (Intel Xeon E5-2650 processors).
   I know the gpuss and packages are working because I was able to compile
lammps with them and it works. I have also compiled the test examples
provided by Nvidia for SDK and CUDA, including CUDA-Fortran, but I get the
following error when trying to configure. I'm probably making some bad QE
configuration but could not realise which one... Any hints? Thanks in
advance!

Configure command:
./configure --with-cuda=$CUDA_HOME --with-cuda-runtime=11.4
--with-cuda-cc=35 --enable-openmp --with-scalapack=no

Last output lines of configure:
using F90... nvfortran
setting FFLAGS... -O1
setting F90FLAGS... $(FFLAGS)
setting FFLAGS_NOOPT... -O0
setting CPP... cpp
setting CPPFLAGS... -P -traditional -Uvector
setting LD... mpif90
setting LDFLAGS...
checking for Fortran flag to compile .f90 files... (cached) none
checking whether Fortran compiler accepts -Mcuda=cuda11.4... no
configure: error: You do not have the cudafor module. Are you using a PGI
compiler?

-- 
Marcelo Falcão de Oliveira
Professor
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week
___
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