Re: [QE-users] gipaw + hubbard + qe-7.2 question

Dear Randy, Are you using the new Hubbard input syntax (see q-e/Doc/Hubbard_input)? Greetings, Iurii From: users on behalf of Davide Ceresoli Sent: Sunday, November 5, 2023 2:15:59 PM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] gipaw +

Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

Dear Yuwei, This is very basic. I recommend you to check this QE school: https://www.youtube.com/watch?v=_AfmMHnwDew One way how to do it is to plot the density of states and see whether there is band gap. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation

Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

I guess you can try Yambo. It is interfaced with QE. But I am not aware whether the absorption spectroscopy within TDDFT in Yambo is implemented for metals. You can check. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal In

Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

plemented for metallic ground states. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 Fr

Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges

Please have a look at this paper: K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 88

Re: [QE-users] Regarding error in hp.x calculation

461 9.126761 I 9.126761 2.984021 3.158720 I 9.301461 9.126761 3.158720 I 2.984021 3.158720 9.126761 I 9.126761 3.158720 9.301461 I 3.158720 9.126761 2.984021 HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materi

Re: [QE-users] Spin counting in hp.x with paramagnetic metals

stem in order to figure out what is happening. In general terms it is hard to say anything more specific. Regards, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switze

Re: [QE-users] Spin counting in hp.x with paramagnetic metals

ctor of 2 difference for U in your simulations. Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://p

Re: [QE-users] How to decide q1, q2, and q3?? turbo_eels.x

. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Akhil

Re: [QE-users] Problem with turbo_spectrum.x

ration range in order to converge the f-sum rule (note that it converges slowly). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.e

Re: [QE-users] Problem with convergence

tum ESPRESSO input generator might be useful to check your input: https://www.materialscloud.org/work/tools/qeinputgenerator HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausa

Re: [QE-users] Problem with convergence

Dear Imane BEZZAOUI, Please provide all the input and output files (via e.g. Google Drive), specify which version of QE do you use, etc. etc. (check posting guidelines): https://www.quantum-espresso.org/users-forum/ Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory

Re: [QE-users] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

/( 3 \pi e^2 \hbar) \omega sum_j chi_j_j For more details please check this paper: https://www.sciencedirect.com/science/article/pii/S0010465511001512 HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology

Re: [QE-users] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

dPhys.74.601 BTW, there is the turboEELS code in the TDDFPT package to compute the loss function. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69

[QE-users] Deadline for applications is extended for the Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

bo> (Penn State University, USA) Marija Stojkovic<https://people.epfl.ch/marija.stojkovic?lang=en> (EPFL, Switzerland) Edward Linscott<https://people.epfl.ch/edward.linscott> (EPFL, Switzerland) Christopher Sewell<https://people.epfl.ch/christopher.sewell/?lang=en> (EPFL, Swit

Re: [QE-users] HP code: Noncollinear SOC

Dear Ritwik, Indeed, in QE v7.2 the HP code does not support noncollinear spin polarization including SOC. However, soon it will be available (stay tuned). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute

Re: [QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

as used just to match the arbitrary units from two codes (Lanczos and Davidson). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://

Re: [QE-users] Why I get the message forces for this U_projection_type not implemented ?

> forces for this U_projection_type not implemented In QE 6.4, the DFT+U forces are not implemented with the ortho-atomic projectors. But it is implemented in the recent versions of QE, please try the latest version (7.2). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist The

Re: [QE-users] Is there any list for DFT+U functions availability?

ture plan about implementing these functions? Which ones are you referring to? I am not aware if anyone is working or planning to work on the extension of DFT+U to metaGGA functionals in Quantum ESPRESSO. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of

Re: [QE-users] Dielectric function and absorption with Lanczos

data to plot a graph for the different directions ([001] > [010][100])? What is contained in plot_chi is chi_1_1 (=chi_xx), chi_2_1 (=chi_yx), etc. These matrix elements can be used to plot the graphs that you want. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulati

Re: [QE-users] [SPAM] Dielectric function and absorption with Lanczos

hi.dat and plot_S.dat generated by turbo_lanzcos.x or plot.dat generated by turbo_davidson.x. Note that you need to use supercells with these codes because the general k-points sampling (that you would use with a primitive cell) is not implemented. HTH Iurii -- Dr. Iurii TIMROV Senior Research Sci

[QE-users] Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

USA) Marija Stojkovic<https://people.epfl.ch/marija.stojkovic?lang=en> (EPFL, Switzerland) Edward Linscott<https://people.epfl.ch/edward.linscott> (EPFL, Switzerland) Christopher Sewell<https://people.epfl.ch/christopher.sewell/?lang=en> (EPFL, Switzerland) Iurii Timrov<https://peop

Re: [QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs

Volume: 196 Article Number: 460 Published: 4 JUNE 2015 - Computer Physics Communications Volume: 280 Article Number: 108500 Published: 2022 HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne

Re: [QE-users] Problem in hp.x calculation

lement this change in your local copy of QE or wait when it is merged with the official QE version. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41

Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?

PseudoDojo or SG15). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: NAIMI

Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?

. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of NAIMI SALMA Sent

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

me. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Loren

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

lp you with this. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: NAIMI SALMA Sent: Tuesday, Fe

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

equires more testing and implementation in HP. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 _

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

Ok, I see. That message was meant for magnetic insulators and now I understand why it was confusing for you. We will modify it. Since your system is nonmagnetic and insulating, do not use smearing (instead use occupations='fixed'). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist

Re: [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response”

There is no mistake there. The DFT+Hubbard hands-on was split into two parts (due to a lunch break), so the PDF file is the same and repeated twice (just scroll it and find the required section). Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

details see J. Chem. Phys. 140, 121105 (2014). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334

Re: [QE-users] on-site attraction in DFT+U

> Is there a philosophy behind this change? No, it was just overlooked, here is the fix: https://gitlab.com/QEF/q-e/-/merge_requests/2035/diffs Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (E

Re: [QE-users] Zero occupations of Hubbard levels

using Hubbard_beta), but this is not easy since often there are convergence issues and you would need to write a postprocessing code . Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne,

Re: [QE-users] Zero occupations of Hubbard levels

, then try once again for your input file using the same development version of QE. Please note that there are some inaccuracies in the syntax in your input file, so please pay attention to this and fix it. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials

Re: [QE-users] Zero occupations of Hubbard levels

Indeed there seems to be a problem. We will investigate this issue and will come back to you ASAP. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34

Re: [QE-users] Zero occupations of Hubbard levels

how the problem. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on beh

Re: [QE-users] Restart of hp.x

. or the like). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf

Re: [QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS

Please check how to make posts on this forum: https://www.quantum-espresso.org/users-forum/ In particular, add your affiliation. > Are these two lists sharing the atom ordering? Yes > Is there any documentation written in English explaining this? No Regards, Iurii -- Dr.

Re: [QE-users] new hubbard U syntax in QEv7.1

Dear Geng, Please check this thread: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42583.html > Is there a step by step tutorial for modifying the pseudopotential? Good idea, we will do that for the next QE release. HTH Iurii -- Dr. Iurii TIMROV Senior Resea

Re: [QE-users] DFT+U - error when using the pseudopotential projectors

re states (so you have the same L twice). Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334

Re: [QE-users] hp.x root not converged for LiNiO2

as well. Moreover, you can check example01 in the HP folder of Quantum ESPRESSO for LiCoO2, and change Co to Ni, and try to proceed. If nothing works, please share all input AND OUTPUT files via Google Drive. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation

Re: [QE-users] DFT+U - error when using the pseudopotential projectors

t I am not sure. The reference person for this implementation is Prof. Andrea Dal Corso, or you can check by yourself the code and see what could be the issue if you have time/experience. Maybe someone else can comment more on this. Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scient

Re: [QE-users] Hubbard_occ()

022 3:43:10 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii, As you suggested, I downloaded and compiled it from gitlab. I did not see any changes in my expected results. In fact, when I use the variable Hubbard_occ with different input val

Re: [QE-users] Hubbard_occ()

I would try to download the latest QE version from Gitlab and try again. How do you benchmark whether the code behaves as expected or not? Do you have a reference with the older version of QE? Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss

Re: [QE-users] Hubbard_occ()

> Could you please mention which files of 7.1 should be replaced from gitlab to > fix the problem? https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simu

Re: [QE-users] Hubbard_occ()

development version on Gitlab about a month ago. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 __

Re: [QE-users] Problem with Parallelization of Hp.x

mpute_hp=.true. (Please check the exemples in the HP folder of Quantum ESPRESSO). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http:

Re: [QE-users] Problem with Parallelization of Hp.x

n 2 : perturb_only_atom(6) = .true. -> outdir2 ... HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/

Re: [QE-users] Problem with Parallelization of Hp.x

Thanks! Could you upload please also the input and output files of the pw.x calculations? Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http

Re: [QE-users] Problem with Parallelization of Hp.x

Google Drive). Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf

Re: [QE-users] Last SCF step of a vc-relax job in DFT+U

> What are the advantages of this choice? Without this "trick", for some systems the final SCF calculation might not converge to the same ground state as in the vc-relax run. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS)

Re: [QE-users] hp.x : Error in routine hp_readin (1):

d stop. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of P

Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

> If it works, I can use vc-relax with ibrav= -12 and cell_dofree= 'ibrav' to > calculate the Hubbard U parameter. Do you think this will be the right > approach? Let's see what you obtain. I do not see anything wrong with this approach. Iurii -- Dr. Iurii TIMROV Senior Research

Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

ubbard projectors are used - in QE the atomic or ortho-atomic Hubbard projectors are typically used (but you can also try the PAW projectors but this requires pseudos with AE wavefunctions, see PWCOND/examples/example03) HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simu

Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

ing the vc-relax calculation. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: V

Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

look also here: https://www.materialscloud.org/work/tools/qeinputgenerator HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people

Re: [QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO

take any version of QE of last ~15 years and try it out. I recommend to use the latest version. HTH Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerla

Re: [QE-users] How to add Hubbard U manifold labels to a PP?

tlab, thanks for being so fast with the > bug fixes! And thank you for your feedback! It helps us to find bugs. Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Swi

Re: [QE-users] How to add Hubbard U manifold labels to a PP?

d to Hubbard_occ there was a bug. Please check this bug fix: https://gitlab.com/QEF/q-e/-/merge_requests/1976/diffs HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland

Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Chris, I have fixed the code and now it should work: https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne

Re: [QE-users] How to add Hubbard U manifold labels to a PP?

Dear Chris, The atomic labels must be added in "PP_CHI". In the future versions of the pseudopotentials generated using the ATOMPAW code the atomic labels will be already added (so no need to add them by hand). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scient

Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

Dear Tersoo, The registration info can be found here: https://sites.google.com/view/hubbard-koopmans/registration Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne

Re: [QE-users] Hubbard error in dos.x and projwfc.x

of atomic types. This solves the problem. Thanks for reporting the issue! Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334

Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

so about the accuracy. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Pa

Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Hubbard forces and stresses using "ortho-atomic" Hubbard projectors are much more expensive than with "atomic". It is explained in PRB 102, 235159 (2020). Computational scaling is discussed in the appendix C. Iurii -- Dr. Iurii TIMROV Senior Research Scientist T

Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

ubbard-koopmans__;!!G2kpM7uM-TzIFchu!jiTXO3X5KO-TMaQXQEALu_LUQHRiw-5rAd6uBEiVlbkAAFhMEpuXbloRScopAEyCQ_Y$> Greetings, Iurii P.S.: In the announcement there was a typo, the correct phrase is "Registration is free of charge". -- Dr. Iurii TIMROV Senior Research Scientist Th

Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

h/nicola.marzari> (EPFL and PSI, Switzerland) Giovanni Pizzi<https://people.epfl.ch/giovanni.pizzi> (EPFL and PSI, Switzerland) Edward Linscott<https://people.epfl.ch/edward.linscott> (EPFL, Switzerland) Iurii Timrov<https://people.epfl.ch/iurii.timrov> (EPFL, Switzerland) Nicola Col

Re: [QE-users] It is possible to calculate DFPT+SOC+U in QE now?

Dear Jack, Please indicate your affiliation (see more here: https://www.quantum-espresso.org/users-forum/). > It is possible to calculate DFPT+SOC+U in QE now? No, it is not implemented. Only DFPT+U without SOC is implemented. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scient

Re: [QE-users] New pseudopotentails compatible with 7.1

Dear Rudra, > Since,in QE 7.1, Hubbard's initial occupancies are in pseudopotentials, is > there any way to confirm my pslibrary is compatible? Yes, it is compatible. Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss F

Re: [QE-users] (1) QE-7.1 supports SR NCPP, not FR NCPP. (2) phonon does not support "ortho-atomic" HUBBARD options

;ortho-atomic" Hubbard > option soon ? This requires a significant amount of work. Our group does not plan to work on this in the near term. You can perform this type of calculations using a finite-differences approach e.g. using Phonopy. Iurii -- Dr. Iurii TIMROV Senior Research S

Re: [QE-users] QE-7.1 does not support NCPP

As usual, could you send please all the needed files to reproduce the error? Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch

Re: [QE-users] QE-7.1 does not support NCPP

There are two solutions: 1. In the pseudo that you use capitalize the atomic labels (2p -> 2P) or 2. Use the fixed version of the code: https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulat

Re: [QE-users] QE-7.1 does not support NCPP

Please provide the input and output files of your calculations so that we can investigate the issue (e.g. using the public Google Drive repository). Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne

Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

s is strange. I would need to look at two calculations (input and output) that give different results in order to provide some feedback. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1

Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom

the second channel. The populations of the first and second Hubbard channels are initialized in the code (PW/src/init_ns.f90) and I do not really understand what is "accidental". If you want to have more precise answers, you should be more specific. HTH Iurii -- Dr. Iurii TIMROV Se

Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

to the 5th one while in QE6.7 it was not correct. I presume that in the old versions of the code it was the 3rd one, but then since the code evolves a lot, there were some changes and the example was not updated. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation

[QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

Edward Linscott<https://people.epfl.ch/edward.linscott> (EPFL, Switzerland) Iurii Timrov<https://people.epfl.ch/iurii.timrov> (EPFL, Switzerland) Nicola Colonna<https://www.psi.ch/en/lns/people/nicola-colonna> (PSI, Switzerland) Andrea Floris<https://staff.lincoln.ac.uk/

Re: [QE-users] Reference for LSDA as used in quantum espresso?

(2000) https://journals.aps.org/prb/abstract/10.1103/PhysRevB.62.273 HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/

Re: [QE-users] Linear response after HSE

is not implemented". If you refer to TDDFPT, then the answer is "Yes". Note that HP, PH, and TDDFPT are all linear response codes. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPF

Re: [QE-users] Convergence problem in vc-relax

/qeinputgenerator Also note what are the pseudopotentials suggested by the tool above. Remember that Hubbard U is not transferable between VASP and QE because the Hubbard projectors are different as well as pseudos - more here http://theossrv1.epfl.ch/Main/DFTHubbard HTH Iurii -- Dr. Iurii TIMROV

Re: [QE-users] Proper scf input file for study SOC effect on magnetic insulator

r: https://www.materialscloud.org/work/tools/qeinputgenerator HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.

Re: [QE-users] Proper scf input file for study SOC effect on magnetic insulator

Dear Nuttachai, The two-step procedure for magnetic insulators is needed only if you use the HP code to compute the Hubbard parameters. But if your goal is to compute the band structure, then there is no need to use this two-step procedure. HTH Iurii -- Dr. Iurii TIMROV Senior Research

Re: [QE-users] DFT+U+V: The HP code can be used only when lda_plus_u=.true. in qe-7.1

rd channel per atomic type. In other words, the advanced features presented above (i.e. cross-manifold inter- actions) are currently not implemented in hp.x." So what you want to do cannot be currently done with HP. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simu

Re: [QE-users] QE-7.1 and DFT+U

Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: We

Re: [QE-users] QE-7.1 and DFT+U

e full input and output files). Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 Fr

Re: [QE-users] QE-7.1 and DFT+U

ult they are read from the pseudopotentials). Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ___

Re: [QE-users] QE-7.1 and DFT+U

(i.e. 7.1) you need to specify in the input the new keyword Hubbard_occ(1,1) = 6.0 and Hubbard_occ(2,1) = 6.0 (because you have Fe1 and Fe2) - in this case the code reads the starting occupations from the input and not from the pseudopotential. Greetings, Iurii -- Dr. Iurii TIMROV Senior Res

Re: [QE-users] problems with DFT+U+V (No atom equivalent to r2 error)

hat the default value "eps = 5.d-6" works in the majority of cases (at least for periodic solids). HTH Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Sw

Re: [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

ut if you still want to use QE7.0 then just comment out the final check at the end of the routine offset_atom_wfc.f90. HTH Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 L

Re: [QE-users] Hubbard+U+V and Error in routine offset_atom_wfc

Dear Chris, Can you send the entire input and output files (via Google Drive)? Regards, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http

Re: [QE-users] turbo_eels.x results

I would give it a try. HTH Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ___

Re: [QE-users] An enquiry about momentum transfer in TDDFPT

t is written: Variables: q1, q2, q3 Description:The values of the transferred momentum q = (q1, q2, q3) in Cartesian coordinates in units of 2pi/a, where "a" is the lattice parameter. Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials

Re: [QE-users] Reg - Absorption spectrum study

Dear Vivek, I used turbo_eels.x to compute the absorption spectrum (Im(eps)) for bulk Bi: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.3.033210 Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal

Re: [QE-users] Error in ph.x calculation

Dear Deepti Rajpoot, Please provide all input and output files for QE7.0 via Google Drive and then we will investigate this problem. Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne

Re: [QE-users] Error during calculation U parameter with hp.x

-- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Paolo Giannozzi Sent: Thursday, February 17

Re: [QE-users] Error during calculation U parameter with hp.x

HP, but after the analysis above I am no longer sure that this can help. Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch

Re: [QE-users] convergence NOT achieved using DFT+U

0.330.670.7606635856 CELL_PARAMETERS {angstrom} -1.495932918 -2.591031818 0.0 -1.495932918 2.591031818 0.0 0.0 0.0 -3.931228251 K_POINTS {automatic} 18 18 9 0 0 0 Greetings, Iurii -- Dr. Iurii TIMROV Senior Research

Re: [QE-users] convergence NOT achieved using DFT+U

my input looks different from yours). Check available crystal structure databases and search for CoO2 there. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +4

Re: [QE-users] RE : Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

Dear Iman, > In my output in hp.x i have just this atoms liste will be perturbed : Ok, I saw this in your files. Set find_atpert=3 in the HP input file and try again (and keep symmetries disabled). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulat

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