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 of

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

Dear Yuwei, > If the metal system is optimized first (vc-relax), then scf, lanczos.x and > spectrum.x. The absorption spectrum calculated at this point is not the > absorption spectrum of the metal, right? Because the metal has relaxed into a > nonmetallic state. Is that right? You need to

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

Dear Yuwei, > But the system containing the metal suggests that the module does not extend > to the metal. Can the absorption spectrum of the metal be calculated by > Quantum Espresso? Absorption spectroscopy using TDDFPT in QE (turbo_lanczos.x and turbo_davidson.x) is not implemented for

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

Dear Dorde, The electronic configuration of Lu is [Xe] 4f14 5d1 6s2 You are using QE v6.8 with the old Hubbard input syntax. The Hubbard manifold is hard-coded in this version and it is 4f for Lu (hubbard_l = 3). So you are trying to compute U for the 4f

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

> All Hubbard atoms must be listed first in the ATOMIC_POSITIONS card of PWscf This means the following: ATOMIC_POSITIONS {angstrom} Sn 6.142741 6.142741 6.142741 Sn 0.00 6.142741 0.00 Sn 6.142741 0.00 0.00 Sn 0.00 0.00 6.142741 Cs

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

rger PhD Student University of Cambridge From: users On Behalf Of Iurii Timrov via users Sent: Tuesday, September 12, 2023 10:31 AM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] Spin counting in hp.x with paramagnetic metals Dear Theo, How do you model the paramagnetic state? Ple

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

Dear Theo, How do you model the paramagnetic state? Please note that "paramagnetic" and "nonmagnetic" state is not the same thing. For nonmagnetic calculations there is a factor of 2 due to spin degeneracy when computing sums over electronic states (i.e. in charge density, occupation

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

Dear Akhil, First you need to decide |q| and the direction of q. Say you want q = 0.15 A^{-1} along [100] for diamond. Then you need to specify it as q = (2*pi/a) (q1, q2, q3), where a is the lattice parameter in A. By doing some math you can easily determine the values of q1, q2, and q3.

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

Dear Akhil G Nair, > But when I am trying to run turbo_spectrum.x, it is showing the following > error: It is not an error. The code checks the f-sum rule, see Eq. (6) in this paper: https://www.sciencedirect.com/science/article/pii/S0010465515002015 You need to increase the integration

Re: [QE-users] Problem with convergence

> I used q6.6 version there are my input file and my output file. This is already old. You should try QE v7.2 For the SCF convergence, you can try to use lower mixing_beta (e.g. 0.1) and probably mixing_mode='local-TF'. And of course make sure that the structure is correct. The Quantum

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 and

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

Dear Xavier, Check the output file generated using the turbo_spectrum.x program. If you perform the calculation using ipol = 4 you will find the following: chi_i_j: dipole polarizability tensor in units of e^2*a_0^2/energy S: oscillator strength in units of 1/energy S(\hbar \omega) =

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

Dear Xavier, > Can I use the values obtained with Turbo_Lanczos to plot the other optical > properties (refractive index, extinction coefficient, absorption, loss > function, reflectivity, and conductivity) by applying the equations in M > Jubair et al 2019 J. Phys. Commun. 3 055017 or should

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

Dear Quantum ESPRESSO community, A few places are still available to attend the advanced Quantum ESPRESSO school in Pavia, August 28 - September 1. The deadline for applications has thus been extended to June 4. We would also like to remark that there is no registration fee. Please see the

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 of

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

> 1- It is selected the ipol=1 in Lanczos file. The manual shows it as XX > direction. Is it the 100 or 001 direction of the polarized light? I read a > paper in which it is considered the 100, but in other forums, it was said > that it is 001... As far as I understand, it is 100 > 2- Why is

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 Theory

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

Dear Kefan Chen, > So I'm wondering if there's any list showing current supported functions of > DFT+U so that I do not need to try everything one by one. There is no list. It works with local and semi-local functionals (LDA and GGA). MetaGGA is no supported. > Or is there any future plan

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

Dear Jose, > My first question is, in this situation, should I create a supercell? Probably yes, I do not know this system so I cannot answer certainly. > I believe the Real and Imaginary parts of the Dielectric function are columns > 3 and 4. Yes > How can I use these data to plot a

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

Dear José, > I would like to plot the absorption data for the directions [001] [010] > [100], what should I do to get the data to create these plots? You can try to use a supercell of Si (with only k=0) and use turbo_lanczos.x or turbo_davidson.x. Then check the files plot_chi.dat and

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

Dear Quantum ESPRESSO community, We are happy to announce a new edition of the “Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response” that is being organized (fully in presence) in Pavia - Italy, from August 28th to September 1st. This is the second school on

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

These papers describe what can be computed using the TDDFPT module of QE: - Computer Physics Communications Volume: 182 Article Number: 1744 Published: APR 2011 - Computer Physics Communications Volume: 185 Article Number: 2080 Published: MAR 2014 - Computer Physics Communications

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

> Error in routine hp_symdnsq (1): >nwfcU<>counter I do not manage to reproduce this error using your input files. When I use QE7.2rc and pseudos from the PSlibrary 1.0.0 I obtain the following: > Error in routine offset_atom_wfc (1): > Hubbard manifold with zero occupations is not

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

properties. In this case which pseudopotential can I use? -- Salma NAIMI PhD student - Mohamed 5 University-Rabat From: users on behalf of Iurii TIMROV via users Sent: Friday, March 3, 2023 10:32 AM

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

The attached input file does not correspond to GGA+U calculation but to PBE0. Anyways, you should change the pseudopotentials for Hubbard atoms because the ones that you use seem do not contain the atomic orbitals which are needed to construct Hubbard projectors of GGA+U. HTH Iurii --

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

2 So based on that I followed HP/example02 then and ran the second scf calculation then hp.x --- Salma NAIMI PhD student - Mohamed 5 University-Rabat From: users <mailto:users-boun...@lists.quantum-espr

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

that I followed HP/example02 then and ran the second scf calculation then hp.x --- Salma NAIMI PhD student - Mohamed 5 University-Rabat From: users on behalf of Iurii TIMROV via users Sent: Tuesday, February

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

calculation then hp.x --- Salma NAIMI PhD student - Mohamed 5 University-Rabat From: users on behalf of Iurii TIMROV via users Sent: Tuesday, February 28, 2023 12:44 PM To: Quantum ESPRESSO users Forum Subject: R

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

then hp.x --- Salma NAIMI PhD student - Mohamed 5 University-Rabat From: users on behalf of Iurii TIMROV via users Sent: Tuesday, February 28, 2023 12:44 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE

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?

Dear Salma, There is no need to run two SCF calculations in your case (it is only needed for magnetic insulators, see README in example02 of HP). Cu is a problematic element for HP (linear response theory) because the 3d shell is full and in this case the approach is not suitable. For more

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

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

-- 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 Iurii TIMROV via user

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

(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 Iurii TIMROV via users Sent: Tuesday, February 7, 2023 12:45:02 PM To: Mustafa Özgür; Quantum ESPRESSO

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

://drive.google.com/drive/folders/1JjcbGerQrt7bvPqanKwXT29m7jIGKmId?usp=sharing Best Regards, Mustafa. Mustafa Ozgur PhD Student ESOGU, Turkey Gönderen: Iurii TIMROV via users adına users Gönderildi: 7 Şubat 2023 Salı 13:14 Kime: users@lists.quantum-espresso.org

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

Dear Mustafa, > Is it possible to calculate DFT+U with noncollinear? Yes Currently, in Quantum ESPRESSO this is implemented in the framework of the Lichtenstein formulation. Please provide all the input and output files (using public shared folders, e.g.Google Drive) that show the

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

Dear Pallavi, You can restart the HP calculation by using the keywords perturb_only_atom, start_q, last_q, and others (please see the documentation). This will work since the data is stored on the disc. But note that there is no automatic restart option (e.g. by specifying restart=.true. or

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. Iurii

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 Research

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

. 66c 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-dresden.de Von: Paolo Giannozzi Gesendet: Freitag, 9. Dezember 2022 17:06 An: users@lists.quantum-espresso.org Cc: Brumme, Thomas; Iurii TIMROV Betreff: Re: [QE-users] DFT+U - error when usi

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

Dear Börries, Have you checked the full correspondence (see the bottom of that page) in the link you shared? https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html There, you will find many discussions about many various issues. Maybe it could be useful in your case as

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

Dear Thomas, > Does anyone ever used the pseudo projectors? I have been interested in this well, but I did not have time to play with it. As far as I know, this type of projectors and the corresponding code are rarely used and it might be that something has been broken over the years, but I

Re: [QE-users] Hubbard_occ()

n-common.h(214): error: invalid combination of type specifiers typedef float _Float32; ^ +++= Could you please mention which files of 7.1 should be replaced from gitlab to fix the problem? Thank you in advance. Best regards, Mahmoud From: Iurii TIMR

Re: [QE-users] Hubbard_occ()

ype specifiers typedef float _Float32; ^ +++= Could you please mention which files of 7.1 should be replaced from gitlab to fix the problem? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum"

Re: [QE-users] Hubbard_occ()

gitlab to fix the problem? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Mon, 5 Dec 2022 14:50:14 + Subject: Re: [QE-users] Hubbard_occ() > I am testing the "Hubbard_occ(ity

Re: [QE-users] Hubbard_occ()

> I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading > the occupation from pseudopotential. It seems that it is not functioning > yet?! I get the same results for different values of Hubbard_occ. There is a bug in QE-7.1. It has been fixed in the development version

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

time with different outdir they run successfully. I have uploaded the hp files to the google drive linked. I attempted to run hp_atom5.in and hp_atom6.in at the same time. https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link Thank you, Jamie On Dec 2, 2022, at 6

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

e same time. https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link Thank you, Jamie On Dec 2, 2022, at 6:04 AM, Iurii TIMROV via users mailto:users@lists.quantum-espresso.org>> wrote: Dear Jamie, The problem seems to occur when writing or reading files

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

/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link Thank you, Jamie On Dec 2, 2022, at 6:04 AM, Iurii TIMROV via users mailto:users@lists.quantum-espresso.org>> wrote: Dear Jamie, The problem seems to occur when writing or reading files on a disc. Are you sure that you have

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

Dear Jamie, The problem seems to occur when writing or reading files on a disc. Are you sure that you have enough free disc space? Could you provide please more details about your calculations? Please share your input and output files for all pw.x and hp.x calculations that fail (e.g. using

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) Swiss Federal

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

Dear Purinut Sae-fu, > Hubbard_J0(1) = 1.0d-10 You should remove this because the HP code cannot compute J0 at present. > Hubbard_U(1) = 1.0d-10 Since you are applying U to Co, you need to list all Co atoms first in the ATOMIC_POSITIONS card otherwise the HP code will complain and stop.

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

_ From: users on behalf of Iurii TIMROV via users Sent: Friday, November 25, 2022 5:11:30 PM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system Dear Vivek, > I want to predict the self-consistent Hubbard param

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

Dear Thomas, > ...the difference might come from some details in the implementation of +U or > from some things related to the pseudo Indeed, the difference in pseudos might have an impact. But also there are important differences in the DFT+U implementations: - in VASP the PAW Hubbard

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

I am now running a calculation with ibrav= -12, but I am wondering if it is the right approach in this system. Regards Vivek TU Dresden From: users on behalf of Iurii TIMROV via users Sent: Friday, November 25, 2022 5:11:30 PM To: users@lists.quantum-espr

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

Dear Vivek, > I want to predict the self-consistent Hubbard parameter using HP code. Please have a look here: https://www.materialscloud.org/learn/sections/tctKdH/advanced-quantum-espresso-tutorial-2022 > ...but the structure remains the same. >From your input and output files I see this:

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

Dear QE user, Please sign your posts with your name and affiliation. Starting from QE7.1 there is a new input syntax in DFT+U and its extensions. Please check q-e/Doc/Hubbard_input.pdf. I provide answers below for QE7.1. > Does quantum espresso use by default the Dudarev approximation even

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

Dear Chris, >I did use the newest version for AtomPAW (atompaw-4.2.0.1.tar.gz (5.7mb) >5/26/2022) - I guess the changes you mentioned will be available from the next >version. Yes, it should be available in one of the next versions. > I will check out the new version on gitlab, thanks for

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

Dear Chris, > > This is the pseudopotential generated using the ATOMPAW code, right? I discussed with Natalie Holzwarth (the developer of the ATOMPAW code) and she explained to me that the second channel is actually an unbound empty state (its occupation is zero). So you should not add a

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 Scientist Theory and

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

functionals from linear response Hi, Iurii, Good day. On the announcement for this tutorial, I couldn't find a link for registration. How can one register for the tutorial? Thank you. Tersoo Atsue. Department of Physics, Federal University Dutsin-ma. On Wed, Sep 21, 2022, 8:56 AM Iurii TIMROV via users

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

I reproduced the problem. There is a bug, we will fix it and commit to the development version of QE on Gitlab. Meanwhile, to overcome the problem, just list Br and Cs at the end of the ATOMIC_SPECIES card and change the labels of the starting_magnetization to represent the new order of

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

" method, can one be certain that the latter is still much more computationally expensive than the former? Thank you in advance. Bests, Mahmoud From: Iurii TIMROV via users To: Paolo Giannozzi , Mahmoud Payami Shabestari , Quantum ESPRESSO users Forum Date: Fri, 23 Sep 2022 07:37:57

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 Theory and Simulation of

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

p Materials Science Division Lawrence Livermore National Laboratory From: users on behalf of Iurii TIMROV via users Reply-To: Iurii TIMROV , Quantum ESPRESSO users Forum Date: Tuesday, September 20, 2022 at 6:23 AM To: "users@lists.quantum-espresso.org" Subject: Re: [QE-users] Advan

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

Dear Quantum ESPRESSO community, This is a reminder about the "Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response": https://sites.google.com/view/hubbard-koopmans Dates: 9-11 November 2022 Format: Online Registration is fee of charge Deadline for

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 Scientist

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 Federal

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

Please check how to make posts on the forum: https://www.quantum-espresso.org/users-forum/ (i.e. add your full name, affiliation, technical details, etc.) > Specifically, the vc-relax with HUBBARD U does not support fully relativistic > NCPP. Right > There might be some bug here for

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

From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Mon, 15 Aug 2022 17:02:21 + Subject: 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

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 Simulation of

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

> In a system I am investigating, searching the global minimum-energy state out > of all possible occupation-matrix configurations, I found two configurations > (using starting_ns_eigenvalue()=1), that the results of energy and geometry > were different for the same input !!! This is strange.

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

> However, suppose the Hubbard atom is Ce, "[Xe]6s2 4f1 5d1" with two localized > incomplete orbitals of Ce-4f and Ce-5d. Then how can one specify the > starting_ns_eigenvalue for both of them with l=3 and l=2? This is currently not possible to do (not implemented). starting_ns_eigenvalue

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

In example08, after the 1st iteration the eigenvalues are: spin 1 eigenvalues: 0.987 0.987 0.997 0.997 0.999 spin 2 eigenvalues: 0.200 0.200 0.335 0.335 0.384 The non-degenerate eigenvalue is the 5th one (spin 2) and not the 3rd one. That's why in QE7.1 it was corrected

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

Dear Quantum ESPRESSO community, We are pleased to announce the "Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response". Dates: 9-11 November 2022 Format: Online Registration fee: 0 (free of charge) Deadline for applications: 1 October 2022 Website of

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

Dear Daniel, > ...I can’t find any references or documentation for how the LSDA can be > implemented within the PBE functional This is a spin-polarized generalized gradient approximation, check Eqs. (1)-(3) in this paper: Andrea Dal Corso and Stefano de Gironcoli, Phys. Rev. B 62, 273

Re: [QE-users] Linear response after HSE

Dear Corina, > I've tried running hp.x after HSE, and I haven't had any luck. The HP code with hybrid functionals is not implemented/compatible. Do you want to compute the Hubbard U parameter on top of the HSE ground state? Note that one uses either DFT+U (typically with LDA or GGA

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

Dear Ali, Please check how to make posts on this forum (affiliation, QE version etc.): https://www.quantum-espresso.org/users-forum/ The cutoff and MV broadening are too low - try to use the parameters suggested by the QE input generator:

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

Dear Nuttachai, > ... computing band structure without the two-step procedure, I got a metallic > band structure, but with the two-step procedure, I got an insulator band > gap... This is strange. Try to compare the total energies, magnetic moments, and other properties from the one-step

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

Dear Quang, > starting_magnetization(1) = 0.05, starting_magnetization(2) = -0.05, You have only one type in your input, while here you specify the starting magnetization for two types, which is wrong. Moreover, bulk Si is nonmagnetic so you should not specify starting_magnetization. But if

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

code. Thank you so much for your patience. Best Wishes, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" < @lists.quantum-espresso.org> Date: Wed, 29 Jun 2022 16:29:58 + Subject: Re: [QE-users] QE-7.1 and DFT+U Dear

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

ing more in the input? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Wed, 29 Jun 2022 14:01:39 + Subject: Re: [QE-users] QE-7.1 and DFT+U Dear Mahmoud, > https://arxiv.org/abs/2

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

I get the same results. Otherwise, the occupations were wrongly dependent on the starting_magnetization of O-atoms, and now it is bug-fixed. By "hard-coded" I do not understand what you mean. Thank you again. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shab

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

Dear Mahmoud, > Explicitly, the starting_magnetization for O is removed in the new one. Does > it mean the default value is still zero or the code searches for a better > starting magnetization? O atoms are nonmagnetic so that's why starting_magnetization for O was removed. > But,

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

Dear Corina, Please do not forget to indicate your affiliation. You are trying to model a V-O dimer, right? Note that DFT+U+V was designed for periodic solids. Also note that a virtual 3x3x3 supercell is created in DFT+U+V to find the indices of neighboring atoms to assign the inter-site

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

Dear Chris, There are some problems with the checks done at the end of the routine offset_atom_wfc.f90 in PW/src in QE7.0 for DFT+U+V with V for cross terms ("standard"-"background" etc.). This has been fixed in the development version of QE on Gitlab, so please try it out. Note that the

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

Re: [QE-users] turbo_eels.x results

> My question is How would I compare these results to those outputted by the > epsilon.x toolset? epsilon.x is based on the independent particle approximation (IPA). turbo_eels.x has the input keyword "approximation": - 'TDDFT' : use the adiabatic LDA/GGA exchange-correlation kernel -

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

Dear Elie, > How do we set the (q1,q2,q3) variables in the turbo_eels.x input to point to > that specific path in the Brillouin zone? > I was thinking that we can set them equal to the coordinates of the k-points > along the Gamma -K path Correct In the documentation it is written:

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

not the same size along the two axis, real-space symmetrization will not work. It may happen when ibrav=0 and crystal axis are given in input (a recipe for disaster in the presence of symmetry) Paolo On Thu, Feb 17, 2022 at 10:44 AM Iurii TIMROV via users mailto:users@lists.quantum

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

The problem comes from the routine scale_sym_ops in PW/src. You have 12 symmetry operations and the dense FFT dimensions are 50, 50, 90. So for some symmetry operations there is a problem, e.g. for isym=2 the condition: MOD( s(3,1,isym)*nr1, nr3) /= 0 is not satisfied because you have nr1=50,

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

9776217432 De: users en nombre de Iurii TIMROV via users Enviado: lunes, 14 de febrero de 2022 3:53 Para: users@lists.quantum-espresso.org Asunto: Re: [QE-users] convergence NOT achieved using DFT+U Dear William, Do not forget to indicate your affiliation when

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

Dear William, Do not forget to indicate your affiliation when posting on this forum. > Hubbard_U(1) = 3.4 (this value I took from a paper: Aykol, M., Kim, S., & > Wolverton, C. (2015). This is not correct. They used VASP which uses different Hubbard projectors, while you are using QE with

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

t.com/fwlink/?LinkId=550986> pour Windows De : Iurii TIMROV via users<mailto:users@lists.quantum-espresso.org> Envoyé le :vendredi 4 février 2022 15:20 À : Quantum ESPRESSO users Forum<mailto:users@lists.quantum-espresso.org>; vh261...@dal.ca<mailto:vh261...@dal.ca> Objet :Re:

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