From tozihi at znu.ac.ir Wed Aug 5 03:44:15 2026 From: tozihi at znu.ac.ir (tozihi at znu.ac.ir) Date: Wed, 05 Aug 2026 01:44:15 +0000 Subject: [QE-users] HSE06 Band Structure in Quantum ESPRESSO Message-ID: <7f94003241a3887e5d1187adf20cb1dc@mail.znu.ac.ir> Dear Quantum ESPRESSO users and Developers, I am using Quantum ESPRESSO 7.5. I optimized my structure using PBE and then successfully performed SCF and NSCF calculations with the HSE06 hybrid functional. The calculated band gap is close to the expected value. My problem is the band structure calculation. For PBE, I can calculate the band structure along a standard high-symmetry k-point path without any difficulty. However, the same workflow does not work with HSE06 because the high-symmetry k-points are not compatible with the SCF k-point grid (or similar hybrid-functional-related errors are reported). I searched the mailing-list archive and found several discussions on this topic, but I am still not sure what is currently the recommended procedure in Quantum ESPRESSO 7.5. Could you please clarify the following? What is the recommended workflow for calculating an HSE06 band structure in Quantum ESPRESSO 7.5? Has the recommended procedure changed since the discussions in the mailing list from previous years? Thank you very much for your help. Best regards, Manijeh Tozihi -------------- next part -------------- An HTML attachment was scrubbed... URL: From sagardahal at celebrationcoed.edu.np Wed Aug 19 08:10:45 2026 From: sagardahal at celebrationcoed.edu.np (Sagar Dahal) Date: Wed, 19 Aug 2026 11:55:45 +0545 Subject: [QE-users] Request to continue the job of phonon_dyn2 Message-ID: Dear sir/mam Warm Greetings I am working on CeIrP3 which is a magnetic system. After running for 14 days using QE-DFT, the wall time of 336 hrs ended and my job stopped. I wanted to continue the job, but using the same .tmp folder without using any other files, when I started running it said that the pseudopotential of P is not found. The message is like this, " %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 83 from readpp : error # 1 file ./pseudo/P.pbe-n-rrkjus_psl.1.0.0.UPF not found %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ~ " As in my input file , I had kept recover = .true., this had helped to continue the job for 1-2 min from 30 representations in phonon calculation of dyn2 of CeIrP3. As mentioned above errors raised when given a phonon job, again. Would you please suggest what should be the track for not losing a 14 days task? What will be my next step? Sagar Dahal, PhD research scholar, Tribhuvan University, Nepal -------------- next part -------------- An HTML attachment was scrubbed... URL: From paolo.giannozzi at uniud.it Mon Aug 24 20:00:33 2026 From: paolo.giannozzi at uniud.it (Paolo Giannozzi) Date: Mon, 24 Aug 2026 20:00:33 +0200 Subject: [QE-users] Request to continue the job of phonon_dyn2 In-Reply-To: References: Message-ID: Unfortunately it is close to impossible to restart from a hard crash (one that was not scheduled but just happened) because the files needed to restart may be corrupted. From your message it appears that your code is trying to read the pseudopotential files from each processor. This is not how recent and not-so-recent versions of QE work: only one processor reads the pseudopotential data, broadcasts them to all other processors. Paolo On 8/19/2026 8:10 AM, Sagar Dahal wrote: > > Dear sir/mam > Warm Greetings > > I am working on CeIrP3 which is a magnetic system. After running for 14 > days using QE-DFT, the wall time of 336 hrs ended and my job stopped. I > wanted to continue the job, but using the same .tmp folder without using > any other files, when I started running it said that the pseudopotential > of P is not found. > > The message is like this, " ? %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ? ? ?task # ? ? ? ?83 ? ? ?from > readpp : error # ? ? ? ? 1 ? ? ?file ./pseudo/P.pbe-n- > rrkjus_psl.1.0.0.UPF not found ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > ~ > ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? " > As in my input file , I had kept recover = .true., this had helped to > continue the job for 1-2 min from 30 representations in phonon > calculation of dyn2 of CeIrP3. As mentioned above errors raised when > given a phonon job, again. > > Would you please suggest what should be the track for not losing a 14 > days task? What will be my next step? > > Sagar Dahal, PhD research scholar, Tribhuvan University, Nepal > > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users at lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 From barsha.pal at aus.ac.in Wed Aug 26 09:40:33 2026 From: barsha.pal at aus.ac.in (Barsha Pal) Date: Wed, 26 Aug 2026 13:10:33 +0530 Subject: [QE-users] bandstructure with lelfield Message-ID: Hello everyone, Thanks to the developers for providing such a versatile open-source platform for us to use. My question today is about using a finite electric field on a 2D buckled structure; I want to see the SOC + electric field in version 6.4.1. I did relax, with the following input without SOC. 1. Without SOC, when I try to do scf, nscf, and bands, do I need the lelfiled flags still included? or just a normal bands calculation? Because in the nscf step, if I have the flags, I can't use the specific band path, including the high symmetry points (XGMX). I just have to use a dense mesh in the automatic option. 2. When I do SOC + lelfiled, do I relax with lelfiled and SOC again? 3. In SOC + lelfield, for the band structure calculation, do I keep the lelfield + SOC flags or just the SOC flags? &CONTROL calculation = "relax" outdir = "./t/" prefix = "aelec" pseudo_dir = "./" lelfield = .true., verbosity = "high" nstep = 100 / &SYSTEM celldm(1) = 12, degauss = 0.01, ecutwfc = 90, ecutrho = 360, ibrav = 0, nat = 8, ntyp = 2, / &ELECTRONS conv_thr = 1.00000e-08 electron_maxstep = 600 mixing_beta = 1.00000e-01 efield_cart(1) = 0.d0, efield_cart(2) = 0.d0, efield_cart(3) = 0.001 / &IONS ion_dynamics = 'bfgs' / CELL_PARAMETERS {alat= 12.93834100} 1.003011396 0.000005821 0.000000000 0.000005821 1.003011396 0.000000000 0.000000000 0.000000000 2.722061412 ATOMIC_SPECIES Ga 69.723000 Ga.pbe-dnl-kjpaw_psl.1.0.0.UPF P 30.973800 P.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) K_POINTS {automatic} 6 6 1 0 0 0 I have been stuck on this for a while, searched the forum as well, couldn't find a proper workflow. Kindly help and guide. Kindly point out if I am doing anything else wrong. Barsha Pal Research Scholar Department of Physics Assam University Silchar Silchar, India. -------------- next part -------------- An HTML attachment was scrubbed... URL: