Re: [QE-users] Projected band structure
Dear Mina, The first thing to do is to make a bandstructure calculation as usual, being careful that the disk_io variable is at least set to its default value 'medium' (probably 'low' will work too, but I haven't tried). In fact you need QE to access wavefunctions for the projection. Once the band structure calculation is over, you post-process the output with projwfc.x. The outdir and prefix variables must be set as in the previous calculation in order to access the wavefunctions. Pay attention in setting the variable kresolvedddos = .TRUE. You may play with the other parameters. I usually set ngauss = 0 degauss = 0.036748 DeltaE = 0.01 and that's it. At the end of the projwfc.x run, basically you have all the information. Then it's just a matter of rearranging the data. You can use the script 'projwfc_to_bands.awk' that you can find here : https://gitlab.com/QEF/q-e/-/tree/develop/PP/examples/projected_bands_example . Personally I find handy to use a home-made python script that wraps the .awk and re-writes the output in a more convenient way for me. I'm not sure I can append it to this response. In case you want it, just contact me privately. Hope that has been useful. Best regards -- Dr. Lorenzo Sponza Chargé de Recherche au CNRS Laboratoire d'étude de microstructures (LEM), CNRS-ONERA 29 Avenue de la division Leclerc, 92322 Châtillon Tel: +33146734464 Le 2023-12-01 06:23, Mina Hemati via users a écrit : Dear all I would like to calculate projected band structure. could you please guide me regarding this? Best regards Mina PHD of solid state physics Iran University of science and technology. ___ 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 [1]) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users Links: -- [1] http://www.max-centre.eu___ 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
[QE-users] Projected band structure
Dear all I would like to calculate projected band structure. could you please guide me regarding this? Best regardsMinaPHD of solid state physicsIran University of science and technology. ___ 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
[QE-users] Projected band structure using HSE06 hybrid functional
Would anyone be able to help me figure out how to plot the projected band structure using HSE06 hybrid functional without using Wannier90? Thanks in advance ___ 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] Projected Band structure (Mayuri Bora)
Dear Mayuri Bora, There are some examples inside the PP directory of the QE package, for example, example04, example05, fermisurf_example, ForceTheorem_example, ForceTheorem_example, and MolDos_example. I believe the first two are sufficient. Hope it helps. Best wishes, Marcelo Albuquerque Ph.D. Candidate Institute of Physics Fluminense Federal University Niterói/RJ - Brazil On Thu, Jun 24, 2021 at 7:01 AM Mayuri Bora wrote: > > Message: 1 > Date: Wed, 23 Jun 2021 15:59:27 +0530 > From: "Mayuri Bora" > To: users@lists.quantum-espresso.org > Subject: Re: [QE-users] Projected Band structure > Message-ID: > <46e2400b9459a4a3da9fc5e720bdc243.squir...@webmail.tezu.ernet.in> > Content-Type: text/plain;charset=utf-8 > > I am waiting for the reply. > > Thanks in advance. > > > > Dear QE Users > > > > Currently i am working on a heterostructure consisting of semimetal and > > ferromagnetic insulator. I am stuck in projecting the band structure > > exactly on which portion i have to project the band structure i am bit > > stuck in it. However, i have given nband=150 for k-points 6 6 1. > > > > I will be thankful for the help. > > > > regards > > Mayuri > > > > Mayuri Bora > > INSPIRE Fellow > > Advanced Functional Material Laboratory > > Tezpur University > > Napaam > > http://www.tezu.ernet.in/afml/ > > > > > > * * * D I S C L A I M E R * * * > > This e-mail may contain privileged information and is intended solely for > > the individual named. If you are not the named addressee you should not > > disseminate, distribute or copy this e-mail. Please notify the sender > > immediately by e-mail if you have received this e-mail in error and > > destroy it from your system. Though considerable effort has been made to > > deliver error free e-mail messages but it can not be guaranteed to be > > secure or error-free as information could be intercepted, corrupted, > lost, > > destroyed, delayed, or may contain viruses. The recipient must verify the > > integrity of this e-mail message. > > > > > Mayuri Bora > INSPIRE Fellow > Advanced Functional Material Laboratory > Tezpur University > Napaam > http://www.tezu.ernet.in/afml/ > > > * * * D I S C L A I M E R * * * > This e-mail may contain privileged information and is intended solely for > the individual named. If you are not the named addressee you should not > disseminate, distribute or copy this e-mail. Please notify the sender > immediately by e-mail if you have received this e-mail in error and destroy > it from your system. Though considerable effort has been made to deliver > error free e-mail messages but it can not be guaranteed to be secure or > error-free as information could be intercepted, corrupted, lost, destroyed, > delayed, or may contain viruses. The recipient must verify the integrity of > this e-mail message. > > > -- > > > ___ 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] Projected Band structure
I am waiting for the reply. Thanks in advance. > Dear QE Users > > Currently i am working on a heterostructure consisting of semimetal and > ferromagnetic insulator. I am stuck in projecting the band structure > exactly on which portion i have to project the band structure i am bit > stuck in it. However, i have given nband=150 for k-points 6 6 1. > > I will be thankful for the help. > > regards > Mayuri > > Mayuri Bora > INSPIRE Fellow > Advanced Functional Material Laboratory > Tezpur University > Napaam > http://www.tezu.ernet.in/afml/ > > > * * * D I S C L A I M E R * * * > This e-mail may contain privileged information and is intended solely for > the individual named. If you are not the named addressee you should not > disseminate, distribute or copy this e-mail. Please notify the sender > immediately by e-mail if you have received this e-mail in error and > destroy it from your system. Though considerable effort has been made to > deliver error free e-mail messages but it can not be guaranteed to be > secure or error-free as information could be intercepted, corrupted, lost, > destroyed, delayed, or may contain viruses. The recipient must verify the > integrity of this e-mail message. > Mayuri Bora INSPIRE Fellow Advanced Functional Material Laboratory Tezpur University Napaam http://www.tezu.ernet.in/afml/ * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. ___ 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
[QE-users] Projected Band structure
Dear QE Users Currently i am working on a heterostructure consisting of semimetal and ferromagnetic insulator. I am stuck in projecting the band structure exactly on which portion i have to project the band structure i am bit stuck in it. However, i have given nband=150 for k-points 6 6 1. I will be thankful for the help. regards Mayuri Mayuri Bora INSPIRE Fellow Advanced Functional Material Laboratory Tezpur University Napaam http://www.tezu.ernet.in/afml/ * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. ___ 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] Projected Band structure
Dear Mayuri, notice the option: kresolveddos=.true. in projwfc calculations. Then, for example, the DOS files have an additional column with the k-point index: # ik E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) 1 4.247 0.000E+00 0.000E+00 0.000E+00 0.000E+00 1 4.257 0.000E+00 0.000E+00 0.000E+00 0.000E+00 You *also* get Lowdin charges, but beware: these should be ignored if the k-points in the pw.x run do not integrate the BZ properly (as it occurs when plotting bands). Best, Guido -- Guido Fratesi Dipartimento di Fisica Universita` degli Studi di Milano Via Celoria 16, 20133 Milano, Italy email: guido.frat...@fisica.unimi.it web: https://sites.google.com/site/guidofratesi/ ___ 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
[QE-users] Projected Band structure
Dear QE users, As suggested i have gone through the example files of PP in quantum espresso. But still i am not able to understand to generate projected bands although i have tried for it but i have got lowdin charges instead. I will be thankful for the help in this regard. regards Mayuri Mayuri Bora INSPIRE Fellow Advanced Functional Material Laboratory Tezpur University Napaam http://www.tezu.ernet.in/afml/ * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. ___ 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
[QE-users] projected Band structure
Dear QE users, As suggested i have gone through the example files of PP in quantum espresso. But still i am not able to understand to generate projected bands although i have tried for it but i have got lowdin charges instead. I will be thankful for the help in this regard. regards Mayuri Mayuri Bora INSPIRE Fellow Advanced Functional Material Laboratory Tezpur University Napaam http://www.tezu.ernet.in/afml/ * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. ___ 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] Projected Band Structure
Dear Amreen Bano You are expecting 'filename.projwfc_up', but when there is SOC it will appear as "filename" only. Hence, look for a file named by the prefix of your nscf, with out any extension. Regards On Sun, May 17, 2020 at 11:59 PM Amreen Bano wrote: > Dear all, > > I need to perform projected band structure of 2-dimensional TMDs and their > Heterostructures with and without spin orbit coupling (SOC). I followed the > PP/example5 for the same which is given with out SOC and it worked well. > But when I did the same with SOC it is not generating the file > 'filename.projwfc_up'. > Please advise me in this regard. > > Thanks in advance. > > Amreen Bano > Research Student > Department of Physics > IISER Pune > India > > > ___ > 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 -- Endale Abebe Program coordinator and Lecturer Faculty of Materials Science and Engineering Jimma Institute of Technology Jimma University P.O.Box 378, Jimma, Ethiopia Mobile: +251921381598 ___ 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
[QE-users] Projected Band Structure
Dear all, I need to perform projected band structure of 2-dimensional TMDs and their Heterostructures with and without spin orbit coupling (SOC). I followed the PP/example5 for the same which is given with out SOC and it worked well. But when I did the same with SOC it is not generating the file 'filename.projwfc_up'. Please advise me in this regard. Thanks in advance. Amreen Bano Research Student Department of Physics IISER Pune India ___ 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
[QE-users] Projected band structure
Dear users, How to plot the projected electronic band structure of the hetero structure and differentiate the band structure of both the systems? I have plotted the band structure of the composed system (graphene+phosphorene) and want to visualize separately. Also, I want to find the Schottky barrier height (SBH) of the metal/semiconductor junction. I have tried a lot to find tutorials for this. Could you please tell me the procedure of finding the SBH using quantum espresso? Thanks and regards *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
