[QE-users] [EXT] Question about parabolic correction method in Environ (Andreussi, Oliviero)

Andreussi, Oliviero Oliviero.Andreussi at unt.edu
Thu Feb 27 15:54:54 CET 2020


Hi Bingxin,

Thanks for the clarifications. I am still confused on your last statement. If you have problems with running a simulation you should try to explain what did not work and give actual explanations on what you did and what you got. The statement that the parabolic correction method cannot do the dipole correction automatically makes no sense to me, since for a neutral system the parabolic correction is the dipole correction.

Here I am trying to figure out without any indication what may have gone wrong. My best bet is that you did not see the expected behavior in the electrostatic potential. If this is the case and you are plotting the electrostatic potential using PP, I can confirm you that you will not see the contributions of Environ in the PP output. You need to exploit the output of Environ to plot the potential (namely set verbosity > 2 in Environ and analyze the *.cube files).

You are clearly fine with doing Environ simulations with PBC, but if you do have problems with the electrostatic corrections it would be better to sort them out now, before later.

Best,

Oliviero

Oliviero Andreussi
--
Assistant Professor
Department of Physics
University of North Texas
Email: oliviero.andreussi at unt.edu<mailto:oliviero.andreussi at unt.edu>
Phone: +1-(940)-369-5316
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi

On Feb 27, 2020, at 5:20 AM, Li, Bingxin <bingxin.li18 at imperial.ac.uk<mailto:bingxin.li18 at imperial.ac.uk>> wrote:

Dear Oliviero,

Thanks for your reply. Sorry for the confusing statements in my last e-mail. Actually, the calculated system is a neutral Mg slab with some neutral hydroxyl groups on one side of it. Basically, the system does not have any extra charges but has an extra dipole along the direction vertical to the slab. Due to this extra dipole, the vacuum potential in different sides of the slab is different, which means it is necessary to do the dipole correction to ensure the vacuum potential is horizontal rather than with slope.

Actually, I have done the calculation with parabolic correction method and found it cannot do the dipole correction automatically. According to your suggestions, I feel it is better to close the parabolic correction for a neutral slab calculation.

Best Regards,
BIngxin

On 27/02/2020, 11:03, "users on behalf of users-request at lists.quantum-espresso.org<mailto:users-request at lists.quantum-espresso.org>" <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org> on behalf of users-request at lists.quantum-espresso.org<mailto:users-request at lists.quantum-espresso.org>> wrote:


   *******************
   This email originates from outside Imperial. Do not click on links and attachments unless you recognise the sender.
   If you trust the sender, add them to your safe senders list https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fspam.ic.ac.uk%2FSpamConsole%2FSenders.aspx&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650023619&sdata=5h5AliuahQCLb8Z1GXsKAnjBL8AVzybKurLt76EXOGg%3D&reserved=0 to disable email stamping for this address.
   *******************
   Send users mailing list submissions to
    users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>

   To subscribe or unsubscribe via the World Wide Web, visit
    https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650023619&sdata=Y%2FSPAiVlIsWBUXQrZiCUBDFFlcJ1TvhigfjiAqdkGv8%3D&reserved=0
   or, via email, send a message with subject or body 'help' to
    users-request at lists.quantum-espresso.org

   You can reach the person managing the list at
    users-owner at lists.quantum-espresso.org

   When replying, please edit your Subject line so it is more specific
   than "Re: Contents of users digest..."


   Today's Topics:

      1. Question about parabolic correction method in Environ
         (Li, Bingxin)
      2. Re: [EXT] Question about parabolic correction method in
         Environ (Andreussi, Oliviero)
      3. Parallelizing QE/SternheimerGW Germanium (grayj6)
      4. Re: Parallelizing QE/SternheimerGW Germanium (Paolo Giannozzi)
      5. Re: Parallelizing QE/SternheimerGW Germanium (grayj6)
      6. How to plot the fat bands (Abhijeet Jaysingrao Kale (P18PH001))


   ----------------------------------------------------------------------

   Message: 1
   Date: Wed, 26 Feb 2020 16:46:42 +0000
   From: "Li, Bingxin" <bingxin.li18 at imperial.ac.uk>
   To: "users at lists.quantum-espresso.org"
    <users at lists.quantum-espresso.org>
   Subject: [QE-users] Question about parabolic correction method in
    Environ
   Message-ID: <E5A065D4-B0E3-4F32-8BAB-71CF3D9D4DE2 at ic.ac.uk>
   Content-Type: text/plain; charset="utf-8"

   Dear all,

   Recently I am using Environ + QE to calculate the work function of Mg(0001) surface based on slab model. I have calculate the work function of slab model  in vacuum. Now I want to calculate that in water (implicit solvent). But I have add some hydroxyl groups on the surface, which means it is necessary to do the dipole correction to obtain accurate vacuum potential. There is a parabolic correction method in Environ, which can treat the charged slab in vacuum/solvent. However, I find this method cannot do the dipole correction for the neutral slab. Can I closed PBC  term in the environment input file and do the dipole correction in the QE input? Is this parameter (Pbc: parabolic) necessary to do the implicit solvent calculation?

   Could anyone understand this and help me?

   Best Regards,
   Bingxin
   -------------- next part --------------
   An HTML attachment was scrubbed...
   URL: <https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2Fattachments%2F20200226%2F9aaec621%2Fattachment-0001.html&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650023619&sdata=0FUJTbrxoXqPpa0Zg7lwYMcWtjdCnRqotork%2BSUJiRM%3D&reserved=0>

   ------------------------------

   Message: 2
   Date: Wed, 26 Feb 2020 17:00:49 +0000
   From: "Andreussi, Oliviero" <Oliviero.Andreussi at unt.edu>
   To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
   Subject: Re: [QE-users] [EXT] Question about parabolic correction
    method in Environ
   Message-ID: <2CDA66A8-0168-4538-9AFE-03ECA291525F at unt.edu>
   Content-Type: text/plain; charset="utf-8"

   Hi Bingxin,

   The pbc_correction = parabolic option in Environ is not necessary, you should be able to perform the implicit solvent calculation even with pbc. However, it is highly recommended that you remove pbc artifacts if you are studying slabs systems, in particular if they have a finite dipole moment in the direction perpendicular to the slab.

   Having said this, there are a couple of statements in your email that I find confusing. Is your system neutral or charged? When you say that the parabolic correction cannot do the dipole correction for the neutral slab, you mean a slab without a dipole or a slab without a charge?

   If you are studying charge neutral slabs, then you should be able to apply the parabolic correction to both the slab without the hydroxyl and the slab with the hydroxyl, both in vacuum and in solution. All these simulations should work reasonably smoothly in Environ. Note that if you want to only perform the parabolic correction on a slab without the implicit solvent, in environ you need to specify env_electrostatic = .true.. Otherwise, if there is no dielectric and no diffuse layer, Environ will skip the electrostatic corrections.

   If you are studying a charged slab, i.e. you are adding negative hydroxyls to your slab, the parabolic correction alone will not be a physically sound model. Charged periodic 2D systems have infinite energy, in reality the charge on the slab should be compensated by the electrolyte in solution. Thus, even though the parabolic correction will work, the energy you will get will depend on the size of the cell (growing linearly as you increase the direction perpendicular to the slab). For a realistic model you would need to include a diffuse layer, which can still be done with Environ. The easiest option is to use pbc_correction = ?gcs?, but you would need to specify a couple of other details. If this is what you are trying to do, let me know and I will try to help.

   Hope this helps.

   Best,

   Oliviero

   Oliviero Andreussi
   --
   Assistant Professor
   Department of Physics
   University of North Texas
   Email: oliviero.andreussi at unt.edu<mailto:oliviero.andreussi at unt.edu>
   Phone: +1-(940)-369-5316
   Skype: olivieroandreussi
   Web: https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fsites.google.com%2Fsite%2Folivieroandreussi&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650023619&sdata=5BcCiKaj6zVIp%2FGCpPp0%2FZUhxoTVKrtXopYJ31mqLqw%3D&reserved=0

   On Feb 26, 2020, at 10:46 AM, Li, Bingxin <bingxin.li18 at imperial.ac.uk<mailto:bingxin.li18 at imperial.ac.uk>> wrote:

   Dear all,

   Recently I am using Environ + QE to calculate the work function of Mg(0001) surface based on slab model. I have calculate the work function of slab model  in vacuum. Now I want to calculate that in water (implicit solvent). But I have add some hydroxyl groups on the surface, which means it is necessary to do the dipole correction to obtain accurate vacuum potential. There is a parabolic correction method in Environ, which can treat the charged slab in vacuum/solvent. However, I find this method cannot do the dipole correction for the neutral slab. Can I closed PBC  term in the environment input file and do the dipole correction in the QE input? Is this parameter (Pbc: parabolic) necessary to do the implicit solvent calculation?

   Could anyone understand this and help me?

   Best Regards,
   Bingxin
   _______________________________________________
   Quantum ESPRESSO is supported by MaX (https://nam04.safelinks.protection.outlook.com/?url=www.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650023619&sdata=u2A1TNeMHdCwMmtVyV7ztcSVw3b9Ygit9Q2UOjw%2B8c4%3D&reserved=0)
   users mailing list users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
   https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650023619&sdata=Y%2FSPAiVlIsWBUXQrZiCUBDFFlcJ1TvhigfjiAqdkGv8%3D&reserved=0

   -------------- next part --------------
   An HTML attachment was scrubbed...
   URL: <https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2Fattachments%2F20200226%2F1bd34770%2Fattachment-0001.html&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650033614&sdata=PG1uV0ju4AUTuUCtdxChnwA1Gjdu1d7nn4PfGZfFlTA%3D&reserved=0>

   ------------------------------

   Message: 3
   Date: Wed, 26 Feb 2020 13:30:56 -0500
   From: grayj6 <grayj6 at rpi.edu>
   To: users at lists.quantum-espresso.org
   Subject: [QE-users] Parallelizing QE/SternheimerGW Germanium
   Message-ID: <ded55414f8be34ee008ed4137f827888 at rpi.edu>
   Content-Type: text/plain; charset=UTF-8; format=flowed

   Hello,

   I have a calculation of Germanium that I would like to run, but I am
   uncertain as to how to parallelize it. I have a kpt_grid of 4, 4, 4 and
   a qpt_grid of 4, 4, 4. The number of bands, num_band is 18. I did the
   scf calculation on a kpoint grid of 8 8 8 0 0 0.

   My current submit command is:
   mpirun -np 4 /home/grayj6/data/q-e-qe-6.3/SternheimerGW/main/bin/gw.x
   -npool 4 < gw.in >gw.out

   ... but I do not observe any noticeable speed ups when I add in nbgrp or
   ntask parallelization.

   Thank you!


   ------------------------------

   Message: 4
   Date: Wed, 26 Feb 2020 19:43:51 +0100
   From: Paolo Giannozzi <p.giannozzi at gmail.com>
   To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
   Subject: Re: [QE-users] Parallelizing QE/SternheimerGW Germanium
   Message-ID:
    <CAPMgbCs_qmrGK0XAJw0vOkSdk1uXokPA9YA_VsmxSyAY9iVaMA at mail.gmail.com>
   Content-Type: text/plain; charset="utf-8"

   Parallelization levels do not appear spontaneously: they have to be
   implemented, sometimes with a lot of effort. Somewhere in the documentation
   of SternheimerGW it must be stated which parallelization levels are
   available: presumably, k-point and/or plane-wave parallelization. The two
   parallelization levels you mention are implemented only in a subset of QE
   codes.

   Paolo

   On Wed, Feb 26, 2020 at 7:31 PM grayj6 <grayj6 at rpi.edu> wrote:

Hello,

I have a calculation of Germanium that I would like to run, but I am
uncertain as to how to parallelize it. I have a kpt_grid of 4, 4, 4 and
a qpt_grid of 4, 4, 4. The number of bands, num_band is 18. I did the
scf calculation on a kpoint grid of 8 8 8 0 0 0.

My current submit command is:
mpirun -np 4 /home/grayj6/data/q-e-qe-6.3/SternheimerGW/main/bin/gw.x
-npool 4 < gw.in >gw.out

... but I do not observe any noticeable speed ups when I add in nbgrp or
ntask parallelization.

Thank you!
_______________________________________________
Quantum ESPRESSO is supported by MaX (https://nam04.safelinks.protection.outlook.com/?url=www.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650033614&sdata=OsZMKGfOE9ZdQHgJcaLzYfJfYuxny9OfILKA6GM0QGc%3D&reserved=0)
users mailing list users at lists.quantum-espresso.org
https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650033614&sdata=vgy8n1XUh67PRy%2F2CsB6rQlcR3Je5kaLJQyPnz24lqo%3D&reserved=0



   --
   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
   -------------- next part --------------
   An HTML attachment was scrubbed...
   URL: <https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2Fattachments%2F20200226%2F8c8d0bcf%2Fattachment-0001.html&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650033614&sdata=lmO64GCpRYlp%2BHBBOnw6EyblgxTgkt9HIBgMW7HLxeI%3D&reserved=0>

   ------------------------------

   Message: 5
   Date: Wed, 26 Feb 2020 14:31:07 -0500
   From: grayj6 <grayj6 at rpi.edu>
   To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
   Subject: Re: [QE-users] Parallelizing QE/SternheimerGW Germanium
   Message-ID: <67b100cbbfc65d72402a0012fd8b2f99 at rpi.edu>
   Content-Type: text/plain; charset=UTF-8; format=flowed

   So it looks like they implement two levels of parallelization; npool and
   nimage although nimage seems to be defined differently. Running on Np
   processors with Nk x Nk x Nk kpoints and Ni images, there must be a nice
   ratio of Ni to Nk and Np which is effecient.

   "With the pool parallelization,
   we distribute different k or q points to different processors. This
   method is very efficient for both G and W,
   if the number of these points is a multiple of the number of CPUs. The
   image parallelization distributes G
   vectors used in the linear response and Fourier transform to different
   CPU. For the calculation of W, this
   parallelization is very efficient because the solution of
   the linear-response equation for each G vector is independent of the
   other G vectors." from - Lambert, Henry, and Feliciano Giustino. "Ab
   initio Sternheimer-GW method for quasiparticle calculations using plane
   waves." Physical Review B 88.7 (2013): 075117.

   On 2020-02-26 13:43, Paolo Giannozzi wrote:
Parallelization levels do not appear spontaneously: they have to be
implemented, sometimes with a lot of effort. Somewhere in the
documentation of SternheimerGW it must be stated which parallelization
levels are available: presumably, k-point and/or plane-wave
parallelization. The two parallelization levels you mention are
implemented only in a subset of QE codes.

Paolo

On Wed, Feb 26, 2020 at 7:31 PM grayj6 <grayj6 at rpi.edu> wrote:

Hello,

I have a calculation of Germanium that I would like to run, but I
am
uncertain as to how to parallelize it. I have a kpt_grid of 4, 4, 4
and
a qpt_grid of 4, 4, 4. The number of bands, num_band is 18. I did
the
scf calculation on a kpoint grid of 8 8 8 0 0 0.

My current submit command is:
mpirun -np 4
/home/grayj6/data/q-e-qe-6.3/SternheimerGW/main/bin/gw.x
-npool 4 < gw.in [1] >gw.out

... but I do not observe any noticeable speed ups when I add in
nbgrp or
ntask parallelization.

Thank you!
_______________________________________________
Quantum ESPRESSO is supported by MaX
(https://nam04.safelinks.protection.outlook.com/?url=www.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650033614&sdata=OsZMKGfOE9ZdQHgJcaLzYfJfYuxny9OfILKA6GM0QGc%3D&reserved=0 [2])
users mailing list users at lists.quantum-espresso.org
https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650033614&sdata=vgy8n1XUh67PRy%2F2CsB6rQlcR3Je5kaLJQyPnz24lqo%3D&reserved=0 [3]

--

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



Links:
------
[1] https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fgw.in&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650033614&sdata=B6YNiOl2bMepGuF7OlL1g4pdA9vXxs7OKPiJxUcPpd0%3D&reserved=0
[2] https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650033614&sdata=osB68NDfqDm%2FbtCuhoObNlINPWcxfhm45l8qqzLgJ6w%3D&reserved=0
[3] https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650033614&sdata=vgy8n1XUh67PRy%2F2CsB6rQlcR3Je5kaLJQyPnz24lqo%3D&reserved=0

_______________________________________________
Quantum ESPRESSO is supported by MaX
(https://nam04.safelinks.protection.outlook.com/?url=www.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650043612&sdata=1QC%2B60sB2zSdV5EHkkcH58U2v3aiBOgc2GnuzmDkj%2BQ%3D&reserved=0)
users mailing list users at lists.quantum-espresso.org
https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650043612&sdata=0OJplvy6RySS1eLQzyCJaonwAdzZeuN2hw%2Be%2BRTgk30%3D&reserved=0


   ------------------------------

   Message: 6
   Date: Thu, 27 Feb 2020 16:06:24 +0530
   From: "Abhijeet Jaysingrao Kale (P18PH001)" <kale.2 at iitj.ac.in>
   To: users at lists.quantum-espresso.org
   Subject: [QE-users] How to plot the fat bands
   Message-ID:
    <CAPMT7LgStWqhmGxQjn0j6JERsfW50yWQvafPk1xX=CZS8KfSaw at mail.gmail.com>
   Content-Type: text/plain; charset="utf-8"

   Dear QE users,

   I am Abhijeet, from IIT Jodhpur (India) working with the QE-6.0 version. I
   would like to plot Fat bands.

   After using the *pw.x, bands.x, projwfc.x, *and* plotband.x* executables
   respectively, I've got *casebands.dat, caseproj.dat, caseproj.dat.proj*
   files along with general output files. I am unable to figure out how to
   plot the fat bands using the data in the above files. Please help. Thanks.

   regards,
   Abhijeet.
   -------------- next part --------------
   An HTML attachment was scrubbed...
   URL: <https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2Fattachments%2F20200227%2F98ab42f3%2Fattachment-0001.html&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650043612&sdata=D8OJuDE55nwmSu2QN1gTr7rTOjwCeTfN1H6r3BZkq4s%3D&reserved=0>

   ------------------------------

   Subject: Digest Footer

   _______________________________________________
   users mailing list
   users at lists.quantum-espresso.org
   https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650043612&sdata=0OJplvy6RySS1eLQzyCJaonwAdzZeuN2hw%2Be%2BRTgk30%3D&reserved=0

   ------------------------------

   End of users Digest, Vol 151, Issue 26
   **************************************


_______________________________________________
Quantum ESPRESSO is supported by MaX (https://nam04.safelinks.protection.outlook.com/?url=www.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650043612&sdata=1QC%2B60sB2zSdV5EHkkcH58U2v3aiBOgc2GnuzmDkj%2BQ%3D&reserved=0)
users mailing list users at lists.quantum-espresso.org
https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C7fed9c55a4d2471afdc108d7bb772050%7C70de199207c6480fa318a1afcba03983%7C0%7C1%7C637183992650043612&sdata=0OJplvy6RySS1eLQzyCJaonwAdzZeuN2hw%2Be%2BRTgk30%3D&reserved=0

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200227/75b73880/attachment.html>


More information about the users mailing list