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2024/01/19 Re: [QE-users] Thermodynamics with DFT+U Timrov Iurii
2024/01/19 Re: [QE-users] Thermodynamics with DFT+U EDUARDO ARIEL MENENDEZ PROUPIN
2024/01/19 Re: [QE-users] Thermodynamics with DFT+U Timrov Iurii
2024/01/19 Re: [QE-users] Thermodynamics with DFT+U EDUARDO ARIEL MENENDEZ PROUPIN
2024/01/18 [QE-users] How to identify a phase transition temperature Tg under NVT ensemble, MD calculation using pw.x Jayraj Anadani
2024/01/18 Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working? Piotr Szkudlarek
2024/01/18 Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working? Pietro Davide Delugas
2024/01/18 [QE-users] Fw: Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online) Juliana Maria Abreu Da Silva Morbec
2024/01/18 Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working? Paolo Giannozzi
2024/01/18 [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working? Piotr Szkudlarek
2024/01/18 Re: [QE-users] Broken kramers degeneracy in antiferromagnet Davide Ceresoli
2024/01/17 [QE-users] Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online) Oscar Baseggio
2024/01/16 [QE-users] [SPAM] alpha2f.x problem 526587466--- via users
2024/01/16 [QE-users] Broken kramers degeneracy in antiferromagnet Francesco Delodovici
2024/01/15 [QE-users] Inquiry on Orthogonalizing Wavefunctions with PAW/Ultrasoft Pseudopotentials kai wu via users
2024/01/14 [QE-users] Convergence of Binary alloy-reg Gururaj Mundkur Acharya via users
2024/01/14 [QE-users] Error in Boltztrap code, while performing Spin Orbit Coupling (SOC) calculation Sadhana Matth SVNIT
2024/01/13 Re: [QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message. Giovanni Cantele
2024/01/13 Re: [QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message. Thomas Brumme
2024/01/12 [QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message. Wilber Muriel
2024/01/12 [QE-users] wrong plane average electrostatic potential Wilber Muriel
2024/01/12 Re: [QE-users] Requested some guidelines in First-principles molecular dynamics Md. Jahid Hasan Sagor
2024/01/12 Re: [QE-users] Requested some guidelines in First-principles molecular dynamics Lorenzo Paulatto
2024/01/12 Re: [QE-users] Requested some guidelines in First-principles molecular dynamics Lorenzo Paulatto
2024/01/11 [QE-users] Bond population calculation Akhil g.nair via users
2024/01/11 Re: [QE-users] Requested some guidelines in First-principles molecular dynamics Lorenzo Paulatto
2024/01/11 Re: [QE-users] Requested some guidelines in First-principles molecular dynamics Lorenzo Paulatto
2024/01/10 [QE-users] Error in Boltztrap code, while performing Spin Orbit Coupling (SOC) calculation Sadhana Matth SVNIT
2024/01/10 Re: [QE-users] Requested some guidelines in First-principles molecular dynamics Md. Jahid Hasan Sagor
2024/01/10 Re: [QE-users] Requested some guidelines in First-principles molecular dynamics Lorenzo Paulatto
2024/01/10 Re: [QE-users] Requested some guidelines in First-principles molecular dynamics Md. Jahid Hasan Sagor
2024/01/10 Re: [QE-users] ph.x Giovanni Cantele
2024/01/10 [QE-users] ph.x Elham Rezaee
2024/01/09 [QE-users] Requested some guidelines in First-principles molecular dynamics Md. Jahid Hasan Sagor
2024/01/09 [QE-users] star1s pseudopotentitial Akhil g.nair via users
2024/01/08 [QE-users] Best Hubbard occupation on the fly Mpayami via users
2024/01/08 Re: [QE-users] Calculating Dielectric Constant Lorenzo Paulatto
2024/01/08 [QE-users] Calculating Dielectric Constant Elham Rezaee
2024/01/04 [QE-users] Difference in tot_magnetization and abs_magnetization Akhil g.nair via users
2024/01/03 Re: [QE-users] forc conv thr not converging force components? Adam Michalchuk
2024/01/03 Re: [QE-users] forc conv thr not converging force components? Tom Demeyere via users
2024/01/01 [QE-users] Re :Re: Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso houssam eddine hailouf via users
2023/12/30 Re: [QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso Giovanni Cantele
2023/12/30 Re: [QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso Giovanni Cantele
2023/12/30 [QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso houssam eddine hailouf via users
2023/12/29 Re: [QE-users] Convergence issue in spin-polarized SCAN calculation Jing Lian Ng
2023/12/29 Re: [QE-users] DFT-1/2 calculation using QE Gusthavo Miranda
2023/12/28 [QE-users] forc conv thr not converging force components? Adam Michalchuk
2023/12/28 Re: [QE-users] DFT-1/2 calculation using QE Simon Imanuel Rombauer
2023/12/28 Re: [QE-users] DFT-1/2 calculation using QE Simon Imanuel Rombauer
2023/12/27 Re: [QE-users] DFT-1/2 calculation using QE Gusthavo Miranda
2023/12/27 Re: [QE-users] Convergence issue in spin-polarized SCAN calculation Pietro Davide Delugas
2023/12/26 Re: [QE-users] Convergence issue in spin-polarized SCAN calculation Jing Lian Ng
2023/12/26 [QE-users] PBE0 convergence issue for SCF calculation Rameswar Bhattacharjee
2023/12/26 [QE-users] DFT-1/2 calculation using QE Abdul Muhaymin via users
2023/12/25 Re: [QE-users] Fwd: Reagrding md problem in input file Jayraj Anadani
2023/12/25 [QE-users] Crystal Structure changes after vc-relax 1806028 - Md. Nure- Alam-Dipu
2023/12/25 Re: [QE-users] Convergence issue in spin-polarized SCAN calculation Pietro Davide Delugas
2023/12/25 Re: [QE-users] [SPAM] Convergence issue in spin-polarized SCAN calculation Nicola Marzari via users
2023/12/25 Re: [QE-users] [SPAM] Convergence issue in spin-polarized SCAN calculation Husak Michal via users
2023/12/25 [QE-users] Convergence issue in spin-polarized SCAN calculation Jing Lian Ng
2023/12/24 Re: [QE-users] Guidance Required for modelling CaCO3 Saiyed Tasnim Md Fahim
2023/12/24 [QE-users] Fwd: Reagrding md problem in input file Gulshan Kumar
2023/12/22 Re: [QE-users] Thermodynamics with DFT+U Timrov Iurii
2023/12/19 Re: [QE-users] libxc needed for this functional - QE bulid with libxc Husak Michal via users
2023/12/19 Re: [QE-users] Error while performing Phonon calculations Lawan, Mukhtar
2023/12/19 Re: [QE-users] libxc needed for this functional - QE bulid with libxc Husak Michal via users
2023/12/19 Re: [QE-users] SCF convergence issue after first ionic step Paolo Giannozzi
2023/12/19 Re: [QE-users] Error while performing Phonon calculations Paolo Giannozzi
2023/12/19 Re: [QE-users] SCF convergence issue after first ionic step Laurent Pizzagalli
2023/12/19 Re: [QE-users] SCF convergence issue after first ionic step Giovanni Cantele
2023/12/18 Re: [QE-users] Convergence issue in relaxation calculation - reg Jayraj Anadani
2023/12/18 [QE-users] Query on relaxation of my monoclinic structure Nithish Sriram MKU-SCHOLAR
2023/12/18 Re: [QE-users] Convergence issue in relaxation calculation - reg Nithish Sriram MKU-SCHOLAR
2023/12/18 [QE-users] the difference bettewn PH and phonopy Zeli Xu
2023/12/18 Re: [QE-users] Error while performing Phonon calculations Lawan, Mukhtar
2023/12/18 Re: [QE-users] libxc needed for this functional - QE bulid with libxc Husak Michal via users
2023/12/17 Re: [QE-users] Convergence issue in relaxation calculation - reg Jayraj Anadani
2023/12/15 [QE-users] Convergence issue in relaxation calculation - reg Nithish Sriram MKU-SCHOLAR
2023/12/15 Re: [QE-users] Error while performing Phonon calculations Lawan, Mukhtar
2023/12/15 Re: [QE-users] Error while performing Phonon calculations Paolo Giannozzi
2023/12/14 Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Paolo Giannozzi
2023/12/14 Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Dr. Pabitra Mandal
2023/12/14 Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Pietro Davide Delugas
2023/12/14 [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Dr. Pabitra Mandal
2023/12/14 [QE-users] Error while performing Phonon calculations Lawan, Mukhtar
2023/12/13 Re: [QE-users] Guidance Required for modelling CaCO3 Paolo Giannozzi
2023/12/13 Re: [QE-users] Guidance Required for modelling CaCO3 Pietro Davide Delugas
2023/12/12 [QE-users] Guidance Required for modelling CaCO3 Saiyed Tasnim Md Fahim
2023/12/12 Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Alireza Shabani via users
2023/12/12 Re: [QE-users] Thermodynamics with DFT+U BARRETEAU Cyrille
2023/12/12 Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Paolo Giannozzi
2023/12/12 Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Alireza Shabani via users
2023/12/11 Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Giovanni Cantele
2023/12/11 [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Alireza Shabani via users
2023/12/11 Re: [QE-users] Thermodynamics with DFT+U Timrov Iurii
2023/12/10 Re: [QE-users] HP-code ERROR for PAW+ortho-atomic Mpayami via users
2023/12/10 [QE-users] HP-code ERROR for PAW+ortho-atomic Mpayami via users
2023/12/09 [QE-users] Plotting wavefunction at k points other than zero Rameswar Bhattacharjee
2023/12/09 [QE-users] Error in routine seqopn after BFGS optimzation Akhil g.nair via users
2023/12/07 Re: [QE-users] NMR of Metallic Systems Megan Burrill
2023/12/07 Re: [QE-users] hubbard u value of mos2 Timrov Iurii
2023/12/07 [QE-users] hubbard u value of mos2 XI Wenlong
2023/12/06 Re: [QE-users] help for "ATOMIC_POSITIONS (crystal_sg)" Paolo Giannozzi
2023/12/06 [QE-users] help for "ATOMIC_POSITIONS (crystal_sg)" Zeli Xu
2023/12/06 Re: [QE-users] Thermodynamics with DFT+U EDUARDO ARIEL MENENDEZ PROUPIN
2023/12/06 Re: [QE-users] k-resolved pdos Lorenzo Sponza
2023/12/05 [QE-users] k-resolved pdos Mina Hemati via users
2023/12/05 [QE-users] does the tot_charge tag in pw.x applied during scf calculation carry over to ph.x during phonon calculation? alpin novianus via users
2023/12/05 [QE-users] Dielectric function calculation using epsilon.x Ait Lamine, Lahcen
2023/12/04 Re: [QE-users] Hp-code treating metals Mpayami via users
2023/12/03 Re: [QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file? Lorenzo Paulatto
2023/12/02 [QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file? alpin novianus via users
2023/12/02 Re: [QE-users] calculation on the static dielectric constant Stefano Baroni
2023/12/02 [QE-users] calculation on the static dielectric constant Yu, Jingjing
2023/12/02 [QE-users] Hp-code treating metals Mpayami via users
2023/12/01 Re: [QE-users] Projected band structure Lorenzo Sponza
2023/11/30 [QE-users] Projected band structure Mina Hemati via users
2023/11/30 Re: [QE-users] [QE-GPU] High GPU oversubscription detected Paolo Giannozzi
2023/11/30 Re: [QE-users] [QE-GPU] High GPU oversubscription detected Yin-Ying Ting
2023/11/29 Re: [QE-users] the units of the phonon linewidth Ramesh Kumar Kamadurai via users
2023/11/29 Re: [QE-users] [QE-GPU] High GPU oversubscription detected Paolo Giannozzi
2023/11/29 Re: [QE-users] the units of the phonon linewidth Chiara Cignarella via users
2023/11/29 [QE-users] the units of the phonon linewidth zhouchao via users
2023/11/27 [QE-users] Guidance Required for modelling CO2 adsorption on CaO Saiyed Tasnim Md Fahim
2023/11/27 Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Elham Rezaee
2023/11/27 [QE-users] [QE-GPU] High GPU oversubscription detected Yin-Ying Ting
2023/11/24 Re: [QE-users] NMR of Metallic Systems Megan Burrill
2023/11/23 Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Marcelo Falcão de Oliveira via users
2023/11/23 Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Elham Rezaee
2023/11/23 Re: [QE-users] NMR of Metallic Systems DAVIDE CERESOLI
2023/11/23 Re: [QE-users] NMR of Metallic Systems Megan Burrill
2023/11/23 Re: [QE-users] NMR of Metallic Systems Nicola Marzari via users
2023/11/23 Re: [QE-users] NMR of Metallic Systems Davide Ceresoli
2023/11/23 Re: [QE-users] Problems related to Hubbard potential when vc-relax is calculated Timrov Iurii
2023/11/22 [QE-users] creating pseudopotentials Ishiyama , Takahisa_石山貴久
2023/11/22 [QE-users] Error in routine bands (1): reading bands namelist Michal Bennar
2023/11/22 [QE-users] Stiffness, stress, strain tensor, Elham Rezaee
2023/11/22 [QE-users] NMR of Metallic Systems Megan Burrill
2023/11/22 Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Marcelo Falcão de Oliveira via users
2023/11/22 Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Mpayami via users
2023/11/22 [QE-users] Problems related to Hubbard potential when vc-relax is calculated 임용식
2023/11/22 [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Elham Rezaee
2023/11/21 Re: [QE-users] hp.x and background orbitals Timrov Iurii
2023/11/20 [QE-users] hp.x and background orbitals Chad Junkermeier
2023/11/20 Re: [QE-users] Stiffness Matrix Nicola Marzari via users
2023/11/20 [QE-users] Stiffness Matrix Elham Rezaee
2023/11/20 [QE-users] Spin Orbit Coupling (SOC) not converging 1806028 - Md. Nure- Alam-Dipu
2023/11/20 [QE-users] Spin Orbit Coupling (SOC) calculation not converging 1806028 - Md. Nure- Alam-Dipu
2023/11/20 [QE-users] [QE-USER]-restart calculation from md to vc-md/relax and vice versa to maintain zero pressure in NVT MD calculation at fixed temperature using pw.x. Jayraj Anadani
2023/11/19 Re: [QE-users] users Digest, Vol 196, Issue 15 Dr.Aniruddh Bahadur Yadav via users
2023/11/16 [QE-users] Parity check of wave function Rameswar Bhattacharjee
2023/11/16 [QE-users] Error in routine seqopn after BFGS optimzation Akhil g.nair via users
2023/11/16 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
2023/11/15 Re: [QE-users] Zak Phase (Z2 invariant) computation Rameswar Bhattacharjee
2023/11/15 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Lorenzo Paulatto
2023/11/15 Re: [QE-users] Zak Phase (Z2 invariant) computation Chiara Cignarella via users
2023/11/15 [QE-users] Fwd: how to extract the matrix elements from the valence bands to conduction bandsat the Brillouin zone center? Yu, Jingjing
2023/11/15 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
2023/11/14 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Lorenzo Paulatto
2023/11/14 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
2023/11/14 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
2023/11/14 [QE-users] In xspectra calculation by unpolarized light Ishiyama , Takahisa_石山貴久
2023/11/14 [QE-users] Zak Phase (Z2 invariant) computation Rameswar Bhattacharjee
2023/11/14 [QE-users] Example 8 of CPV KRISHNENDU MUKHERJEE
2023/11/13 [QE-users] [QE-GPU] Running GPU calculations optimally Anson Thomas
2023/11/12 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Ramesh Kumar Kamadurai via users
2023/11/12 [QE-users] [Webinar] From Superconductors to Giant Planets: A Computational Window on Materials Dr.Mosab Banisalman
2023/11/12 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
2023/11/12 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Nicola Marzari via users
2023/11/12 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
2023/11/12 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
2023/11/11 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? mkondrin
2023/11/11 Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Ramesh Kumar Kamadurai via users
2023/11/11 [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
2023/11/09 [QE-users] how to extract the matrix elements from the valence bands to conduction bandsat the Brillouin zone center? Yu, Jingjing
2023/11/07 [QE-users] Ensuring Adiabaticity in Variable-Cell Car-Parrinello Molecular Dynamics Simulations Vinay Maithani
2023/11/07 Re: [QE-users] gipaw + hubbard + qe-7.2 question Randall Hall
2023/11/07 Re: [QE-users] gipaw + hubbard + qe-7.2 question Davide Ceresoli
2023/11/06 [QE-users] Help !. Relaxation 2D material with assume_isolated="2D" no work Wilber Muriel
2023/11/06 [QE-users] The Quantum ESPRESSO Foundation has a small favour to ask you Stefano Baroni
2023/11/05 Re: [QE-users] gipaw + hubbard + qe-7.2 question Randall Hall
2023/11/05 Re: [QE-users] gipaw + hubbard + qe-7.2 question Iurii Timrov via users
2023/11/05 Re: [QE-users] gipaw + hubbard + qe-7.2 question Davide Ceresoli
2023/11/04 [QE-users] vc-relax for ZrSnS3 - invalid np Aleksandras Ševčik
2023/11/04 [QE-users] gipaw + hubbard + qe-7.2 question Randall Hall
2023/11/03 Re: [QE-users] users Digest, Vol 196, Issue 3 imane BEZZAOUI
2023/11/02 [QE-users] Fully relativistic pseudopotential for Er element Alireza Shabani via users
2023/11/02 [QE-users] the magnetic moment of iron adatom imane BEZZAOUI
2023/11/02 [QE-users] Generated cube files with environ software Chame Pallavi
2023/11/01 [QE-users] PROJWFC: pdos.out error using MBD Corina Urdaniz
2023/10/31 Re: [QE-users] ph.x Not writing all the dynamical matrices files Mpayami via users
2023/10/31 Re: [QE-users] ph.x Not writing all the dynamical matrices files Eesha Sanjay Andharia
2023/10/31 Re: [QE-users] ph.x Not writing all the dynamical matrices files Lorenzo Paulatto
2023/10/31 Re: [QE-users] ph.x Not writing all the dynamical matrices files Eesha Sanjay Andharia
2023/10/31 Re: [QE-users] ph.x Not writing all the dynamical matrices files Lorenzo Paulatto
2023/10/31 [QE-users] ph.x Not writing all the dynamical matrices files Eesha Sanjay Andharia
2023/10/31 Re: [QE-users] about making two core hole pseudopotentials Lorenzo Paulatto
2023/10/30 [QE-users] about making two core hole pseudopotentials Ishiyama , Takahisa_石山貴久
2023/10/30 [QE-users] Optimization using MBD Corina Urdaniz