[QE-users] [Webinar] Multiscale and data-driven methods for the simulation of material failure

Dear colleagues, We are excited to introduce yet another enlightening session in our MatSQ Webinar Series at Materials Square, and we cordially invite you all! Kindly register for the event through the following link: https://www.materialssquare.com/webinar In this webinar, we present our

Re: [QE-users] QE-TDDFT

El 2023-10-11 10:31, 马雨薇 escribió: Dear Sir, Thank you very much for your patience in answering my questions. I don't know how to create a pseudopotential with a hole in the core. Do you still have the input file when you used the TDDFT module to solve the absorption spectrum of metal Al?

Re: [QE-users] QE-TDDFT

Hi, Yuwei Ma no mention? It's okay it may be you way but I just wanted say that ... > 2023/10/11 22:31、马雨薇 のメール: > > Dear Sir, > Thank you very much for your patience in answering my questions. > I don't know how to create a pseudopotential with a hole in the core. Do you > still have the

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

[QE-users] QE-TDDFT

Dear Sir, Thank you very much for your patience in answering my questions. I don't know how to create a pseudopotential with a hole in the core. Do you still have the input file when you used the TDDFT module to solve the absorption spectrum of metal Al? Could you show me? Thank you very

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

Dear Iurii, Thank you very much for your patience in answering my questions. I have one last question. What are the signs from the vc-relax output file to check and verify that the system is relaxed to a non-metallic ground state? Could you please advise me again? Thank you very much. Yours

Re: [QE-users] QE-TDDFT

El 2023-10-11 06:05, 马雨薇 escribió: Hello Sir, I am a first-year graduate student at Lanzhou University in China. I am writing to ask you about TDDFT calculation in QE. So I'm sorry for the trouble. When I calculate the system with only carbon atoms, I can start from the scf calculation, and

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

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

Dear Iurii, Thank you very much for your reply. 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.

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

> I found that the system containing metal was optimized from > vc-relax, and then scf, lanczos, spectrum, etc., could be > calculated normally. What is the reason for this? I guess the system relaxed to a non-metallic state. It may be suggesting the importance of structural relaxation.

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

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

Hello all, I am a first-year graduate student at Lanzhou University in China. I am writing to ask you about TDDFT calculation in QE. So I'm sorry for the trouble. When I calculate the system with only carbon atoms, I can start from the scf calculation, and then do the lanczos iteration, and

[QE-users] QE-TDDFT

Hello Sir, I am a first-year graduate student at Lanzhou University in China. I am writing to ask you about TDDFT calculation in QE. So I'm sorry for the trouble. When I calculate the system with only carbon atoms, I can start from the scf calculation, and then do the lanczos iteration, and

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

Dear Iurii, Thanks for clarification. Kind regards, Dorde On Oct 11, 2023 10:14 AM, Iurii Timrov via users wrote: 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

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

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

Dear all, I have tried to calculate the Hubbard U parameter self-consistently using hp.x code distributed with quantum-espresso software. In my calculations, the estimate of the U parameter constantly increases with each iteration. I started with a value of 0.0001 in the 0th iteration, relaxed

Re: [QE-users] question about upf2plotcore.sh

Dear Paolo Thank you for replying. I'll use it in qe-7.1 ver. Kind regards -Original Message- From: Paolo Giannozzi Sent: Wednesday, October 11, 2023 3:21 PM To: Quantum ESPRESSO users Forum ; Ishiyama,Takahisa_石山 貴久 Subject: Re: [QE-users] question about upf2plotcore.sh I guess

Re: [QE-users] question about upf2plotcore.sh

I guess you should use the latest version, that contains this fix: --- Author: Lorenzo Paulatto Date: Wed Mar 17 15:04:19 2021 +0100 upf2plotcore despite its promise did not seem to work properly with UPFv2, i.e. it would not print the radius R because the awk search did not match the