Re: [QE-users] Help: Could you please teach me how to calculate the atomic forces and Hessian matrix when reading maximally localized Wannier function files in LDA+U calculations?

> Could you please teach me how to calculate the atomic forces and Hessian > matrix when reading maximally localized Wannier function files in LDA+U > calculations? This is currently not implemented. Work is in progress. Meanwhile you can try to use Wannier functions (not maximally localized)

Re: [QE-users] restart tag not available in hp.x (qe-6.6)

Dear N.Rajeev Kumar M.Phil, The HP code currently does not allow to restart from the interrupted run. However, mind you that what you already computed is not meaningless. You can use the keywords perturb_only_atom, start_q, and last_q to continue the calculation. Check the examples 6 and 7 in

Re: [QE-users] U correction, transferability

Dear Sergey, To add to Stefano's reply, I guess you might be interested to check this paper: Appl. Sci. 2021, 11(5), 2395; https://doi.org/10.3390/app11052395 Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology

Re: [QE-users] dft+u+v with spin-orbit

Dear Aleksandra, Quantum ESPRESSO 6.7 does not support DFT+U+V with the noncollinear spin polarization (only the collinear case is currently supported). Work is in progress to generalize DFT+U+V to the noncollinear and spin-orbit case. Greetings, Iurii P.S.: Please do not forget to sign

Re: [QE-users] Re?? Re?? Re?? Error happens after setting max_seconds in turbo_davidson.x

Dear Weijie, I doubt that the problem comes from the pseudos. In any case, I used the pseudoDojo : http://www.pseudo-dojo.org/ Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL)

Re: [QE-users] Error occures when run turbo_davidson.x

Dear Weijie Zhou, Could you provide the input and output files of the pw.x and turbo_davidson.x calculations (via Google Drive)? >From the crash data you can see where is the problem: > turbo_davidson.x 00443D45 lr_dav_routines_m 475 > lr_dav_routines.f90 On line 475

Re: [QE-users] Re?? Re?? Error happens after setting max_seconds in turbo_davidson.x

Dear Weijie, For me it works using QE6.7. Please see the files here: https://drive.google.com/drive/folders/1U-SIOw1UHtidryhb1cJeYsgurkm2YPFM?usp=sharing Check that you have enough disc space. Try on a different cluster. Do not mix versions of QE. HTH Iurii -- Dr. Iurii TIMROV Senior

Re: [QE-users] RE?? Error happens after setting max_seconds in turbo_davidson.x

Dear Weijie, I made a quick test using example 8 of TDDFPT and the restart works fine. Therefore, try to use QE6.7 and try example 8. If it works for you, then try it for your system (for the sake of testing reduce the cutoff, num_eign, num_init, max_seconds). Greetings, Iurii -- Dr.

Re: [QE-users] error in performing ferromagnetic LSDA+U calculation

Can you provide all files of your calculations using Google Drive? Please indicate which version of QE are you using and all other relevant information as explained here: https://www.quantum-espresso.org/forum Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of

Re: [QE-users] error in performing ferromagnetic LSDA+U calculation

Tavneet Kaur Research Scholar Sant Longowal Institute of Engineering and Technology Longowal Punjab On Fri, Apr 9, 2021 at 8:42 PM Iurii TIMROV via users mailto:users@lists.quantum-espresso.org>> wrote: Can you provide all files of your calculations using Google Drive? Please indicate w

Re: [QE-users] Error happens after setting max_seconds in turbo_davidson.x

Please read carefully how to ask questions on the pw_forum: https://www.quantum-espresso.org/forum In particular: - which version of QE do you use? - provide all input and output files (so that we can reproduce your problem) Moreover: - make sure you have enough disc space to write the

Re: [QE-users] Re?? Error happens after setting max_seconds in turbo_davidson.x

Dear Weijie, I have run a test using QE6.7 and your inputs with reduced parameters on my workstations using 8 cores. The code works fine, the restart files are written successfully when the turbo_davidson.x code reached max_seconds. Below are my inputs, you can try them as well. Please

Re: [QE-users] Small query about U parameter.

Dear Poonam Sharma, > ...in the research papers, I observed that they mention that the U parameter > they applying on the La 4f shell. Which papers are you referring too? In our paper [1] we also applied Hubbard U to La-4f states. Even though La-4f states are empty, the Hubbard U

Re: [QE-users] Electron-phonon with Hubbard U is not supported

Electron-phonon with Hubbard U is implemented but not (thoroughly) tested, this is why it is disabled. You can try to comment out the call to "errore" that stops the code and try to proceed, but please check carefully whether what you obtain makes sense and try to benchmark this somehow if

Re: [QE-users] Electron-phonon with Hubbard U is not supported

Also, have a look at this paper: https://arxiv.org/pdf/2102.06840.pdf 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] HP with tetrahedra is not supported

Dear Roc, > So, the QE 6.6 does not support the "occupations= 'tetrahedra_opt',", right? Right. 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

Re: [QE-users] Electron-phonon with Hubbard U is not supported

//www.w2agz.com<http://www.w2agz.com/> From: users [mailto:users-boun...@lists.quantum-espresso.org] On Behalf Of Iurii TIMROV via users Sent: Friday, July 30, 2021 12:49 AM To: 526587466; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Electron-phonon with Hubbard U is not supported Also, have a

Re: [QE-users] GIPAW crashes with nspin=2

Dear Davide, All, > I recommend to use always the newer pseudos from PSLibrary. Not always the newer pseudos of the PSlibrary are better than the older. Extensive testing done in the SSSP library proves that: https://www.materialscloud.org/discover/sssp/table/efficiency Best, Iurii --

Re: [QE-users] Hubbard U+V for a large system

Dear Andrii, > SCF run is fine, file hp.x run gives: > Index of the second rotated atom= 0 > Error in routine symonpair (1): > Out of bounds It is strange that the pw.x codes works fine while you have some issues with hp.x. These two codes use the same routine symonpair.

Re: [QE-users] Hubbard U+V for a large system

: users on behalf of Iurii TIMROV via users Sent: Thursday, October 14, 2021 10:35:02 AM To: Andrii Shyichuk; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard U+V for a large system Dear Andrii, > SCF run is fine, file hp.x run gives: > Index of the second rotated atom=

Re: [QE-users] Hubbard-U QE vs VASP

Dear All, In addition to what Matteo explained, I would like to point your attention to the following article which is relevant (in my opinion) for this discussion (QE vs VASP): https://aip.scitation.org/doi/10.1063/1.4945608 Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist

Re: [QE-users] Turbo_eels.x crashing

step=750 conv_thr=1.D-8, mixing_beta=0.2D0, mixing_mode='plain', diago_david_ndim=2, / ion_dynamics ='bfgs' / cell_dynamics='bfgs' press=0.0 cell_dofree='2Dxy' / ATOMIC_SPECIES Pd 106.42 Pd.rel-pbe-n-nc.UPF S 32.065 S.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal .

Re: [QE-users] Turbo_eels.x crashing

ntist 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 users Sent: Wednesday, October 6, 2021 2:10:14

Re: [QE-users] Turbo_eels.x crashing

1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________ From: users on behalf of Iurii TIMROV via users Sent: Wednesday, October 6, 2021 2:10:14 PM To: Elio Physics; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Turbo_eels.x crashing Dear Elio, The problem

Re: [QE-users] Turbo_eels.x crashing

Dear Elie, Can you provide please your input file for the pw.x code? 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

Re: [QE-users] Turbo_eels.x crashing

NTS {automatic} 10 10 1 0 0 0 From: users on behalf of Iurii TIMROV via users Sent: Monday, October 4, 2021 3:29 AM To: Quantum Espresso users Forum Subject: Re: [QE-users] Turbo_eels.x crashing Dear Elie, Can you provide please your input file for the pw.x c

Re: [QE-users] Turbo_eels.x crashing

65 S.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal . . . K_POINTS {automatic} 10 10 1 0 0 0 From: users on behalf of Iurii TIMROV via users Sent: Monday, October 4, 2021 3:29 AM To: Quantum Espresso users Forum Subject: Re: [QE-users] Turbo_eels.x crashing Dear Elie, Can

Re: [QE-users] regarding day 4 max QE-2021: Hands-on session – Day-4 Advanced functionals Iurii Timrov (EPFL, Switzerland)

Dear Aniruddh Bahadur Yadav, > What parameter in input file I have to change. Try to follow the hands-on of day 4. 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] convergence issue in DFT_U+V calculation

Dear Bhamu, > conv_thr = 1.00d-06 In addition to Matteo's comments I would suggest to converge better the ground state. Indeed, something strange is happening at the 4th iteration - a detailed inspection of the output files is needed, but please check what Matteo wrote. HTH

Re: [QE-users] Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented

Dear Anish Das, > "Error in routine hp_readin (1): Calculation of Hubbard parameters with the > background is not implemented" > Please suggest to me any solution or any modification I need to make in > HP/src/hp_readin.f90. As you can see this feature is not implemented. You can try to

Re: [QE-users] Need some suggestion regarding the band gap issue of Fe3O4

Dear K C Bhamu, > Do you think my input file (see below) has any issues? I have defined all > tetra-Fe sites dn-spin and all octahedra Fe sites up-spin. I recommend to check with the QE input generator: https://www.materialscloud.org/work/tools/qeinputgenerator > What other things I should

Re: [QE-users] error while creating HP directory

Dear K C Bhamu, > unable to create directory ./tmp/HP/ Make sure that you have enough free space on a disc. 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] relax does not converge

Dear Clarence, > mixing_beta=0.7d0, Try to decrease it to 0.1 or so > vdw_corr = 'DFT-D3' I would disable this, since you are not having a layered material > input_dft='PBE', Not need to specify this > ecutwfc=75, > ecutrho=500, Forces and stresses converge slowly w.r.t. cutoffs,

Re: [QE-users] Different band gap in unitcell and in supercell

Dear Poonam Sharma, Regarding the convergence with respect to the k points mesh: I would suggest to have a look at the Quantum ESPRESSO input generator https://www.materialscloud.org/work/tools/qeinputgenerator You just upload your structure and choose between "normal", "fine", and "very

Re: [QE-users] Different band gap in unitcell and in supercell

Dear Poonam Sharma, > Also in order to match this bandgap with the experimental value, I applied > the U parameter. In unit-cell with different U values, I got a variation in > band gap that I am expecting but in supercell, bandgap remains the same, no > variation observed. This is strange.

Re: [QE-users] FFT grid error with DFT+U+V

Dear Bhamu, > found fractional translation not compatible with FFT grid Maybe changing nr1, nr2, nr3 and nr1s, nr2s, nr3s could help? HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL)

Re: [QE-users] Query for skip_type and equiv_type for DFT+U+V

Dear K C Bhamu, If you use find_atpert = 1 then the HP code will determine automatically which atoms must be perturbed. In this case the HP code checks the traces of occupation matrices (Tr[ns(na)] in the output file of pw.x) and then decides what atoms must be perturbed. If e.g. you have Fe

Re: [QE-users] Need some comments on my U+V values obtained using self-consistently

me a lot. Regards Bhamu On Wed, Nov 24, 2021 at 4:11 PM Iurii TIMROV via users mailto:users@lists.quantum-espresso.org>> wrote: Dear Bhamu, Just for reference, the protocol/workflow for a self-consistent calculation of Hubbard parameters is shown in Fig. 1 of Phys. Rev. B103, 045141

Re: [QE-users] Need some comments on my U+V values obtained using self-consistently

Dear Bhamu, Just for reference, the protocol/workflow for a self-consistent calculation of Hubbard parameters is shown in Fig. 1 of Phys. Rev. B103, 045141 (2021). > I performed only relaxed calculations in each step without updating the ionic > positions for the next step. calculation =

Re: [QE-users] Query for skip_type and equiv_type for DFT+U+V

Ok, so you have this: atom1 Tr[ns(na)]= 6.2349321 -> Fe1 atom2 Tr[ns(na)]= 6.2349321 -> Fe1 atom3 Tr[ns(na)]= 6.2349321 -> Fe1 atom4 Tr[ns(na)]= 6.2348428 -> Fe1 atom5 Tr[ns(na)]= 6.1942515 -> Fe2 atom6 Tr[ns(na)]= 6.1942515 -> Fe2 Just use

Re: [QE-users] Convergence issue in HP code with nbnd

Dear K C Bhamu, > The best overall accuracy which was reached : > diff =0.114935 iter = 273 Just adjust a bit the threshold from conv_thr_chi = 1.0d-5 to conv_thr_chi = 2.0d-5 > Is it okay, if I simply use alpha_mix(1)=0.2 (or some smalled value) ? Yes. The value of 0.2

Re: [QE-users] Phonons for a metal with DFT+U at finite q-points

Dear Akkarach, Try to converge better the ground-state calculation: use conv_thr in the range from 10^{-10} to 10^{-15}. Indeed, as Mahmoud suggested try to lower alpha_mix(1) to 0.1 or so. In general, do you observe significant changes in the band structure of SrCoO3 when you use a +U

Re: [QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation

> In the HP output file, I am getting below two messages: > Possibly too few bands at point2 > If this is really related to QE input file then why I do not see any such > message in QE output file? I am not totally sure but I presume that this might be related to the fact that you use too

Re: [QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation

redirect%3Dhttps%253A%252F%252Fanharmonic.github.io%252F%26recipient%3DaXVyaWkudGltcm92QGVwZmwuY2g%253D=aXVyaWkudGltcm92QGVwZmwuY2g%3D> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 On Nov 25 2021, at 10:11 am, Iurii TIMROV via users wrote: > In the HP output file, I am getting below two me

Re: [QE-users] DFT + U phonon calculation keeps on crashing at same mode

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: Thursday, November 25, 2021 12:35:23 PM To: Johannes Meusburger - STFC UKRI; Quantum ESPRESSO

Re: [QE-users] DFT + U phonon calculation keeps on crashing at same mode

Dear Johannes, Can you share your input and output files again: please put them on Google Drive and send the link. Which version of QE and compiler do you use? Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute

Re: [QE-users] DFT + U phonon calculation keeps on crashing at same mode

thanks for your help and all the best, Johannes From: users on behalf of Iurii TIMROV via users Sent: Thursday, November 25, 2021 9:34 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] DFT + U phonon calculation keeps on crashing at same mode Dear

Re: [QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation

lspring.com/1?redirect=https%3A%2F%2Fanharmonic.github.io%2F=aXVyaWkudGltcm92QGVwZmwuY2g%3D> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 On Nov 25 2021, at 10:11 am, Iurii TIMROV via users wrote: > In the HP output file, I am getting below two messages: > Possibly too few band

Re: [QE-users] Splitting Hubbard U directory question

Dear Vahid, The HP calculation can be split and parallelized. It depends how you want to do this. In example 7 of HP one needs to perturb two atoms, one Mn atom and one Ni atom. So we can split the HP calculation into two - in this case, we need to have different "outdir" for these two

Re: [QE-users] Error using turbo_spectrum.x

Could you try to run with Quantum ESPRESSO v6.8? Are you sure that calculations using pw.x and turbo_eels.x finished successfully? If yes, could you share your input and output files using Google Drive? HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of

Re: [QE-users] Error using turbo_spectrum.x

_ From: users on behalf of Iurii TIMROV via users Sent: Wednesday, October 27, 2021 2:55 PM To: Quantum Espresso users Forum Subject: Re: [QE-users] Error using turbo_spectrum.x Could you try to run with Quantum ESPRESSO v6.8? Are you sure that calculations using pw.x and turbo_eels.x fini

Re: [QE-users] Error with hp.x while calculating Hubbard U parameter

Dear Prof. Samir Ranjan Meher , The solution is already written in your email: The DOS at the Fermi level is too small: DOS(E_Fermi) = -0.1639E-79 This means that most likely the system has a gap, and hence it should NOT be treated as a metal Therefore,

Re: [QE-users] Error in DFT+U calculations with ultrasoft pseudopotentials

Dear Yusuke, Since you are using scalar-relativistic PPs (so Paolo's important warning does not apply to your case) you need to pay attention to the following. The pseudo Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF does not contain f electrons, while in QE the Hubbard manifold for Ce is hard-coded and

Re: [QE-users] Reconstruction problem in hp.x

and not all the users in the Forum. Is it possible to send the files to you only? Thanks, Vahid On Jan 11, 2022, at 4:47 AM, Iurii TIMROV via users mailto:users@lists.quantum-espresso.org>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Vahid, Could you

Re: [QE-users] error on running turbo_lanczos.x with MPI

Dear Weijie Zhou, Can you try QE 7.0? If you still have the same problem, share your input and output files (via e.g. Google Drive). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL)

Re: [QE-users] Reconstruction problem in hp.x

Dear Vahid, Could you share all your input and output files via Google Drive? I will have a closer look at this problem. Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015

Re: [QE-users] Re?? error on running turbo_lanczos.x with MPI

Dear Weijie, If you examine the output file of the turbo_lanczos.x calculation you will see the following message: Calculation of the dipole in real space Real space dipole + USPP is not supported So either you should use norm-conserving pseudopotentials with the option d0psi_rs = .true.

Re: [QE-users] Reconstruction problem in hp.x

SO users Forum Subject: Re: [QE-users] Reconstruction problem in hp.x Dear Iurii, I asked permission from my supervisor if I could share the input files. He suggested that I share it with only you and not all the users in the Forum. Is it possible to send the files to you only? Thanks, Vahid On Jan 11, 202

Re: [QE-users] new qe superfeatures

Dear Alex, > 2) Among new features "pdos in local basis" is mentioned. What exactly is > meant here? Is any example available? Please see the Appendix in this paper: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.104402 Currently there is no example in QE.

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] 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

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] 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] 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] A problem with U calculation (HP code)

Dear Sergey, Try to increase the value of "eps" in PW/src/d_matrix.f90 and then recompile pw.x and hp.x and try again. 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] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

Dear Iman Bezzaoui, Please remember to sign your posts. We cannot help if you do not provide enough details about your calculations (QE version, input and output files, etc.). Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal

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

andgap is ~ 9eV but I was expecting around 3-4eV. The U=0 gap is ~2eV. Cheers, Vahid On Feb 3, 2022, at 9:13 AM, Iurii TIMROV via users mailto:users@lists.quantum-espresso.org>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Iman Bezzaoui, Please remember

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

Dear Bezzaoui Iman, Try to use the HP code with the input parameter find_atpert=3 (keep nosym=.true. and noinv=.true. in the pw.x input). This should perturb all atoms. Note that you already have the response from perturbing 13 out of 34 atoms, so keep it (the files are in the temporary

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

not. The new bandgap is ~ 9eV but I was expecting around 3-4eV. The U=0 gap is ~2eV. Cheers, Vahid On Feb 3, 2022, at 9:13 AM, Iurii TIMROV via users mailto:users@lists.quantum-espresso.org>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Iman Bezzaoui, Ple

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:

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] 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] 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] 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] 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] 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] 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, > 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] 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] 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] 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] 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] 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

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] 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] 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] 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] 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] 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] 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] 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] 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

[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] 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] 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] 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] 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] 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

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