Re: [QE-users] [External Email] Re: Error in Band structure calculation using hybrid functionals

Do you have enough memory? Looks like a memory issue. Best, Hari Paudyal On Mon, Sep 19, 2022 at 4:34 PM Simon Imanuel Rombauer < simon.romba...@student.uni-augsburg.de> wrote: > Hello Miles, > > I've followed the same tutorial to obtain the band structure and DOS for > Sr

Re: [QE-users] [External Email] EPW (MPI) failure in QE 7.1

Hi Albert, Could you please post EPW-related issues in the EPW forum ( https://forum.epw-code.org/) so that the EPW experts can answer your issue? Best, Hari Paudyal Binghamton University-SUNY On Wed, Aug 3, 2022 at 9:25 AM Collins Nganou wrote: > Dear QE community, > I am stru

Re: [QE-users] [External Email] error in phonon calculation

Hi Soumendra, Could you try using "search_sym = .false." in your phonon input file? Best, Hari Paudyal Binghamton University-SUNY On Wed, Aug 3, 2022 at 8:59 AM Soumendra Kumar Das via users < users@lists.quantum-espresso.org> wrote: > Dear QE users, > > I am g

Re: [QE-users] Fwd: [External Email] absence of DOS above Fermi level

to define the smearing. Best, Hari Paudyal SUNY, Binghamton University On Mon, Dec 13, 2021 at 2:27 AM Tarek Hammad wrote: > > > > Forwarded Message > Subject: Re: [QE-users] [External Email] absence of DOS above Fermi level > Date: Fri, 19 Nov 2021 19:16:0

Re: [QE-users] [External Email] absence of DOS above Fermi level

Can you share your qe and wein2k plots? Best, Hari On Thu, Nov 18, 2021 at 6:08 PM Tarek Hammad wrote: > Dear Hari Paudyal > > Thanks a lot for your kind reply. > > However, I have ran the same calculations using wien2k code. The results > were in consistent with the publish

Re: [QE-users] [External Email] Re: orbital character order with spin-orbit coupling

Dear Thomas Brumme, Thank you for the explanation, I really appreciate it. Sincerely, Hari Paudyal Binghamton University, SUNY On Wed, Nov 10, 2021 at 3:59 AM Thomas Brumme wrote: > Dear Hari Paudyal, > > in case of SOC, the orbital quantum number is not a good quantum number

[QE-users] orbital character order with spin-orbit coupling

, and mj = -1.5, -0.5, 0.5, 1.5 for l = 1 (p orbital), and s = -0.5 j = 0.5, and mj = -0.5, 0.5 This makes sense, but which one are pz, px, and py? Sincerely, Hari Paudyal ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list

Re: [QE-users] [External Email] absence of DOS above Fermi level

Dear Dr. Tarek Hammad, Is "nbnd = 278" enough to describe the bands above the Fermi level? Also, maybe, "emax=15" has constrained your calculation, not sure. Best, Hari Paudyal On Mon, Nov 1, 2021 at 2:12 PM Tarek Hammad wrote: > Dear QE team and users > > I r

Re: [QE-users] [External Email] Re: QE-epw erro >> Conduction band minimum

Hi ShaoFei Wang, You can find EPW exports on https://forum.epw-code.org/ . Please try posting there with your input and output (error) files. Best, Hari On Fri, Aug 27, 2021 at 9:47 AM Paolo Giannozzi wrote: > On Fri, Aug 27, 2021 at 7:54 AM 王绍菲 wrote: > > I thought there must be some wrong

Re: [QE-users] [External Email] Re: ​EPW error>>kgmap (???)

97679.47953395471398317.490504130779 %% Error in routine dynmat_asr (1): inconsistent data %% Best, Hari Paudyal SUNY Binghamton University

Re: [QE-users] [External Email] Re: EPW error>>kgmap

help you out. Best, Hari Paudyal SUNY Binghamton University On Wed, Aug 18, 2021 at 10:01 PM 王绍菲 wrote: > Hi Paolo > > This problem was missed when i changed the q points number in phonon > calculation. but i confront with another problems > > Symmetries of sm

Re: [QE-users] [External Email] Re: Query about high symmetry path.

Hi Poonam, Can you share the link of the paper you are referring to? Also please include your band plot and the coordinates of the high symmetry points. Best, Hari Paudyal SUNY Binghamton University On Thu, May 20, 2021 at 8:05 AM Manoar Hossain wrote: > Hi Poonam, > > You can use

Re: [QE-users] [External Email] Query about high symmetry path.

to get band.out 3. Plot Hope this helps. Best, Hari Paudyal SUNY Binghamton University On Wed, May 19, 2021 at 9:45 AM Poonam Kaushik wrote: > Dear all, > I have one query about the high symmetry path for plotting the band > structure. From the CIF file, I can calculate the high symm

Re: [QE-users] [External Email] Re: Error reading attribute index:

Hi Paolo, Thank you for your detailed explanation, I really appreciate it. Sincerely, Hari On Wed, Feb 17, 2021 at 3:47 AM Paolo Giannozzi wrote: > On Wed, Feb 17, 2021 at 8:02 AM Hari Paudyal via users < > users@lists.quantum-espresso.org> wrote: > >> >> Could any

Re: [QE-users] [External Email] phonon convergence proble

Hi Sohail, Sometimes decreasing "alpha_mix" helps. Best, Hari Paudyal On Mon, Dec 7, 2020 at 9:01 AM Sohail Ahmad via users < users@lists.quantum-espresso.org> wrote: > > Dear QE experts, > I am trying to calculate the phonon dispersion of NiCrSi, > the ph

Re: [QE-users] [External Email] (no subject)

Hi Peshal, You can play with the following four parameters; cut off (ecutwfc and hence ecutrho), conv_thr, k mesh, and mixing_beta. Usually, I ignore this warning and should not cause a problem if it is not present in the last step of the scf calculation. Best, Hari Paudyal On Thu, Nov 12

Re: [QE-users] [External Email] Re: how to run ibrav2cell.x?

Hi Paolo, Thank you for the description. I have "ib.in" as the following; / ibrav = 4 celldm(1) = 5.82 celldm(3) = 1.14 When I run ibrav2cell.x; ibrav2cell.x wrote: > On Wed, Sep 9, 2020 at 4:09 AM Hari Paudyal > wrote: > > Can anyone help me how to use ibrav2c

[QE-users] how to run ibrav2cell.x?

Hi all, Can anyone help me how to use ibrav2cell.x? It says it read the standard PW input, but I could not run for my scf.in (PW_input) I used; ibrav2cell.x ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing

[QE-users] problem in phonon restart

d the same calculation from scratch requesting more cores to get it done within the time frame of the cluster. In this case the frequency is not negative (17.6 cm-1). Any suggestions will be appreciated. Note: I am using qe-v6.6. Sincerely, Hari Paudyal SUNY,

Re: [QE-users] [External Email] Re: Regarding phonon calculations

Hi Mohaddeseh, One thing I want to add regarding your 1st question. You are getting I+R modes because your system may not have inversion symmetry (you can check in scf.out). Best, Hari Paudyal On Wed, Aug 12, 2020 at 10:45 AM Mona Asadinamin wrote: > Dear Mohaddeseh: > > You

Re: [QE-users] [External Email] Be doped hBN

Namaste Neeraj Ji, There are many reasons for the failed convergence. Some of them are because of the small values of ecut/ecutrho you are using, k-mesh that may not be enough and sometimes you need to decrease mixing_beta too. I hope working on these parameters may help you. Best wishes, Hari

Re: [QE-users] [External Email] Re: difference in the order of k/q points with pw.x and ph.x

> of the previous list. Then taken all together the dynamical matrices > form the Fourier transform of the interatomic force constants in a 6X6X4 > supercell. > > > > Regards - Pietro > > > > > > > > > > Sent from Mail <https://go.microsoft

[QE-users] difference in the order of k/q points with pw.x and ph.x

and explanations are highly appreciated. Sincerely, Hari Paudyal ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] [External Email] Outdated test settings for epw.

Hi Hongyi Zhao, We have updated in the latest version and which will be included in the new release. You can still download and use the latest development version from the link below https://gitlab.com/QEF/q-e.git Sincerely, Hari Paudyal On Mon, Aug 3, 2020 at 6:05 AM Hongyi Zhao wrote: >

Re: [QE-users] [External Email] Re: For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version.

Hi Hongyi, There is no problem in running EPW with wannier90-3.0.0. Best, Hari Paudyal Binghamton University, SUNY On Mon, Jun 29, 2020 at 10:23 AM Paolo Giannozzi wrote: > likely, because the new features, improvements and bugfixes are not > relevant for EPW > > Paolo >

Re: [QE-users] [External Email] Query regarding SCF input file

mes in the convergence with what value of the 'starting_magnetization' you start. If you know this value from vasp calculation, you can start with that for the specific atoms. I hope this helps. Best, Hari Paudyal Binghamton university, SUNY On Wed, Jun 24, 2020 at 1:15 PM Poonam Kaushik wrote: >

Re: [QE-users] [External Email] Re: Error in compiling and installing QE

Hi Pooja, I think you are working in a directory (user/local/bin) where you do not have permission. Ask your administrator/cluster manager for permission. Best, Hari Paudyal Binghamton University, SUNY NY On Mon, Jun 22, 2020 at 2:22 PM Pooja Vyas wrote: > Dear users, > I ev

Re: [QE-users] [External Email] P=********** in the output directory of quantum espresso users.

That's great to know it worked for you. Best, Hari Paudyal SUNY, Binghamton University On Sat, Jun 20, 2020 at 10:29 AM BENYAHIA NEZHA wrote: > Dear QE users, > > Fisrt of all thank you so much for your help. i think that Mr Hari Paudyal > was so right for the Ecut, because wh

Re: [QE-users] [External Email] P=********** in the output directory of quantum espresso users.

unit-cell lattice parameters (a = 3.60) and super-cell atomic positions (nat = 32). I hope this helps, Best, Hari Paudyal SUNY, Binghamton University On Fri, Jun 19, 2020 at 9:52 AM BENYAHIA NEZHA wrote: > Dear QE users, > > i have created a supercell of GaN-ZnO and i've tried to optimise it

Re: [QE-users] [External Email] Relax calculations stops after few iterations

Hi Poonam, It looks like your unit cell is very small, so the pressure is (kbar) P=82027.53 which looks unphysical. I think increasing the unit cell may help. Best, Hari Paudyal SUNY, Binghamton Universy On Sat, Jun 6, 2020 at 5:47 AM Poonam Kaushik wrote: > Hello All, > I want to do a

Re: [QE-users] Calculate phonons only at the interface

Hi Christian, I think it should work with EPW if you correctly save the ".dvscf" files. If anything, you can post your questions on EPW forum (http://epwforum.uk/) and someone will definitely help you. Best, Hari Paudyal SUNY, Binghamton On Thu, Nov 7, 2019 at 7:51 AM Christian hel

Re: [QE-users] Calculate phonons only at the interface

Hi Christian, nat_todo can be used to choose the subset of atoms to be used in the linear response calculation. Please have a look if that is under your interest. Best, Hari Paudyal SUNY, Binghamton On Tue, Nov 5, 2019 at 11:26 AM Christian helman wrote: > Hi > I just calculate an int

Re: [QE-users] units of q points in matdyn.in files to calculate phonon dispersion

Hi, You can define "q_in_cryst_coord = .TRUE." in your matdyn.in file. Best, Hari Paudyal SUNY Binghamton On Sun, Oct 27, 2019 at 9:06 PM w wrote: > It is my pleasure to write to you. > I am a postgraduate student in Tsinghua university. > I am calculating phonon dispe

Re: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1

Hi, I am not sure if this is the case you are having. https://lists.quantum-espresso.org/pipermail/users/2019-March/042439.html Best, Hari Paudyal On Sat, Oct 12, 2019 at 4:00 PM 王宏伟 wrote: > Dear quantum-espresso developers and users， > > I encounter a weird problem to run QE6.4.1

[QE-users] phonon frequencies at Gamma using qplot = .true. along K-Gamma-L

. q_in_band_form = .true. / 3 -0.750 0.750 0.000 2 ! K 0.000 0.000 0.000 2 ! G -0.500 0.500 0.500 1 ! L Thank You, Hari Paudyal SUNY Binghamton ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu

Re: [QE-users] error output of xsd data file

ize: it's not you that wrote the compiler > > P. > > On Wed, Jun 5, 2019 at 4:22 PM Hari Paudyal > wrote: > >> Thank you for your prompt reply. I apologize for the poor compiler and >> would be happy to use the updated patch. >> >> Hari Paudyal >> SUNY-

Re: [QE-users] error output of xsd data file

Thank you for your prompt reply. I apologize for the poor compiler and would be happy to use the updated patch. Hari Paudyal SUNY-Binghamton On Wed, Jun 5, 2019 at 10:15 AM Paolo Giannozzi wrote: > Your version of the Intel compiler is even lousier than mine (v.12). If > the patch d

Re: [QE-users] error output of xsd data file

after when it prints the first few lines. I have no problem installing and running previous versions before qe-6.4. Thank you, Hari Paudyal SUNY-Binghamton On Wed, Jun 5, 2019 at 2:05 AM Paolo Giannozzi wrote: > If it happens all the time, there is something very wrong in your > compilatio

[QE-users] error output of xsd data file

output of xsd data file % Can anyone help me to fix this? Thank you, Hari Paudyal SUNY-Binghamton ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum

Re: [QE-users] Dos and Bands

Hi Shishir, I think this link might help you (see Important ! section) https://www.quantum-espresso.org/Doc/INPUT_DOS.html I guess, the tetrahedra method without any degauss value to input is the safe way to do. Best, Hari Paudyal SUNY Binghamton On Wed, May 8, 2019 at 12:11 PM Shishir

[QE-users] in-plane and out-of-plane projection of phonon DOS

Hello experts, Is there any way to obtain in-plane and out-of-plane projection of phonon DOS with respect to atoms in the system? I would be happy to know if anybody has done using quantum espresso. Any ideas from the experts will be appreciated. Thank you, Hari Paudyal SUNY Binghamton

Re: [QE-users] pw.x prints the first few lines and segmentation fault

Hello Pietro and Paolo, Yes, it worked fine. Thank you for your quick response. Thanks, Hari Paudyal SUNY-Binghamton On Fri, Mar 22, 2019 at 12:16 PM Pietro Davide Delugas wrote: > Hello > could you try the attached patch ? > > copy the file in the q-e topdir and type > >

[QE-users] pw.x prints the first few lines and segmentation fault

user_guide says "MPI libraries need to be properly configured" (pw_user_guide-v6.4_page_20). But, why the previous versions work fine and the problem occurred only on this new released version v6.4? How this can be solved? I will be happy to see any comments/suggestions from experts. Tha

Re: [QE-users] Problem with generating q-points for lambda

, Hari Paudyal SUNY Binghamton University On Thu, Mar 14, 2019 at 2:14 PM Arena Konta wrote: > Dear Professors Paolo and and Hari, > > I appreciate your both help. However, I am still a little bit confused > which weights should I chose for lambda.x file. For example: > > bra

Re: [QE-users] Problem with generating q-points for lambda

Hi, I have answer for your 2nd question, If you generate k-points for the 4 4 4 mesh using your pw.x wrote: > Hello, > > I try to do el-ph calculations for noncentrosymmetric compounds ( > tetragonal BaNiSn3-type crystal structure, with space group I4mm (no. 107)) > using QE 6.2.1: > > The

Re: [QE-users] unable to open the output file of vc relax in xcrysden while performing calculation for slab

those information. You can check your output if the system is relaxed correctly writing the output. Let us know, if any. Best, Hari Paudyal SUNY Binghamton, NY On Tue, Sep 25, 2018 at 4:41 AM Priyanka Makkar < p20170...@goa.bits-pilani.ac.in> wrote: > Hello all, > I am doing the

Re: [QE-users] Pseudopotentials

Hi Dr. Zacharies, I just tested the potential in case of graphene, it worked fine for me. I used the recommended eutoffs from the potential and qe-6.3 version. I wonder, if you have something problem downloading the potential correctly, otherwise it should go fine, I guess. Cheers, Hari Paudyal

[QE-users] error executing matdyn.x

. Could you please help me to understand what's the problem? Thank you. Hari Paudyal SUNY Binghamton, USA. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Fwd: [Pw_forum] how to collect dvscf files?

-- Forwarded message -- From: Hari Paudyal <hpaud...@binghamton.edu> Date: Mon, Mar 19, 2018 at 1:50 PM Subject: Re: [Pw_forum] how to collect dvscf files? To: PWSCF Forum <pw_fo...@pwscf.org> Dear Lorenzo, Thank you for your response. The way you described (alat byt

[Pw_forum] how to collect dvscf files?

file for one q-point so that it can be used further in the EPW calculations. Your suggestions in this regard will be highly appreciated. Thank You, Hari Paudyal SUNY Binghamton, USA. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman