December 2023 Archives by author

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Starting: Fri Dec 1 06:23:44 CET 2023
Ending: Sat Dec 30 20:34:53 CET 2023
Messages: 82

[QE-users] Dielectric function calculation using epsilon.x Ait Lamine, Lahcen
[QE-users] Crystal Structure changes after vc-relax 1806028 - Md. Nure- Alam-Dipu
[QE-users] Convergence issue in relaxation calculation - reg Jayraj Anadani
[QE-users] Convergence issue in relaxation calculation - reg Jayraj Anadani
[QE-users] Fwd: Reagrding md problem in input file Jayraj Anadani
[QE-users] calculation on the static dielectric constant Stefano Baroni
[QE-users] Plotting wavefunction at k points other than zero Rameswar Bhattacharjee
[QE-users] PBE0 convergence issue for SCF calculation Rameswar Bhattacharjee
[QE-users] NMR of Metallic Systems Megan Burrill
[QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Giovanni Cantele
[QE-users] SCF convergence issue after first ionic step Giovanni Cantele
[QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso Giovanni Cantele
[QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso Giovanni Cantele
[QE-users] Thermodynamics with DFT+U BARRETEAU Cyrille
[QE-users] Guidance Required for modelling CaCO3 Pietro Davide Delugas
[QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Pietro Davide Delugas
[QE-users] Convergence issue in spin-polarized SCAN calculation Pietro Davide Delugas
[QE-users] Convergence issue in spin-polarized SCAN calculation Pietro Davide Delugas
[QE-users] Guidance Required for modelling CaCO3 Saiyed Tasnim Md Fahim
[QE-users] Guidance Required for modelling CaCO3 Saiyed Tasnim Md Fahim
[QE-users] help for "ATOMIC_POSITIONS (crystal_sg)" Paolo Giannozzi
[QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Paolo Giannozzi
[QE-users] Guidance Required for modelling CaCO3 Paolo Giannozzi
[QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Paolo Giannozzi
[QE-users] Error while performing Phonon calculations Paolo Giannozzi
[QE-users] Error while performing Phonon calculations Paolo Giannozzi
[QE-users] libxc needed for this functional - QE bulid with libxc Paolo Giannozzi
[QE-users] SCF convergence issue after first ionic step Paolo Giannozzi
[QE-users] Projected band structure Mina Hemati
[QE-users] k-resolved pdos Mina Hemati
[QE-users] hubbard u value of mos2 Timrov Iurii
[QE-users] Thermodynamics with DFT+U Timrov Iurii
[QE-users] Thermodynamics with DFT+U Timrov Iurii
[QE-users] Fwd: Reagrding md problem in input file Gulshan Kumar
[QE-users] Error while performing Phonon calculations Lawan, Mukhtar
[QE-users] Error while performing Phonon calculations Lawan, Mukhtar
[QE-users] Error while performing Phonon calculations Lawan, Mukhtar
[QE-users] Error while performing Phonon calculations Lawan, Mukhtar
[QE-users] Convergence issue in relaxation calculation - reg Nithish Sriram MKU-SCHOLAR
[QE-users] Convergence issue in relaxation calculation - reg Nithish Sriram MKU-SCHOLAR
[QE-users] Query on relaxation of my monoclinic structure Nithish Sriram MKU-SCHOLAR
[QE-users] Convergence issue in relaxation calculation - reg Nithish Sriram MKU-SCHOLAR
[QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Dr. Pabitra Mandal
[QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Dr. Pabitra Mandal
[QE-users] [SPAM] Convergence issue in spin-polarized SCAN calculation Nicola Marzari
[QE-users] libxc needed for this functional - QE bulid with libxc Husak Michal
[QE-users] libxc needed for this functional - QE bulid with libxc Husak Michal
[QE-users] libxc needed for this functional - QE bulid with libxc Husak Michal
[QE-users] [SPAM] Convergence issue in spin-polarized SCAN calculation Husak Michal
[QE-users] forc conv thr not converging force components? Adam Michalchuk
[QE-users] DFT-1/2 calculation using QE Gusthavo Miranda
[QE-users] DFT-1/2 calculation using QE Gusthavo Miranda
[QE-users] Hp-code treating metals Mpayami
[QE-users] Hp-code treating metals Mpayami
[QE-users] HP-code ERROR for PAW+ortho-atomic Mpayami
[QE-users] HP-code ERROR for PAW+ortho-atomic Mpayami
[QE-users] DFT-1/2 calculation using QE Abdul Muhaymin
[QE-users] Convergence issue in spin-polarized SCAN calculation Jing Lian Ng
[QE-users] Convergence issue in spin-polarized SCAN calculation Jing Lian Ng
[QE-users] Convergence issue in spin-polarized SCAN calculation Jing Lian Ng
[QE-users] Thermodynamics with DFT+U EDUARDO ARIEL MENENDEZ PROUPIN
[QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file? Lorenzo Paulatto
[QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT... Lorenzo Paulatto
[QE-users] libxc needed for this functional - QE bulid with libxc Lorenzo Paulatto
[QE-users] SCF convergence issue after first ionic step Laurent Pizzagalli
[QE-users] SCF convergence issue after first ionic step Laurent Pizzagalli
[QE-users] SCF convergence issue after first ionic step Laurent Pizzagalli
[QE-users] DFT-1/2 calculation using QE Simon Imanuel Rombauer
[QE-users] DFT-1/2 calculation using QE Simon Imanuel Rombauer
[QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Alireza Shabani
[QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Alireza Shabani
[QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation Alireza Shabani
[QE-users] Projected band structure Lorenzo Sponza
[QE-users] k-resolved pdos Lorenzo Sponza
[QE-users] hubbard u value of mos2 XI Wenlong
[QE-users] help for "ATOMIC_POSITIONS (crystal_sg)" Zeli Xu
[QE-users] the difference bettewn PH and phonopy Zeli Xu
[QE-users] calculation on the static dielectric constant Yu, Jingjing
[QE-users] Error in routine seqopn after BFGS optimzation Akhil g.nair
[QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso houssam eddine hailouf
[QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file? alpin novianus
[QE-users] does the tot_charge tag in pw.x applied during scf calculation carry over to ph.x during phonon calculation? alpin novianus

Last message date: Sat Dec 30 20:34:53 CET 2023
Archived on: Sat Dec 30 20:34:55 CET 2023

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