March 2023 Archives by author

Messages sorted by: [ thread ] [ subject ] [ date ]
More info on this list...

Starting: Wed Mar 1 17:17:57 CET 2023
Ending: Fri Mar 31 08:03:47 CEST 2023
Messages: 159

[QE-users] Request for help in compiling thermo_pw with qe-7.1 Biswajit Pal (P21PH203)
[QE-users] using pwcond.x to calculate conductivity of magnetic tunnel junction Amadeus
[QE-users] Orthorhombic unit cell Vahid Askarpour
[QE-users] Effective mass imane BEZZAOUI
[QE-users] [Webinar] Atomistic-scale simulations of realistic, complex, reactive materials: overview of the ReaxFF/e-ReaxFF reactive force fields and their applications to 2D materials Dr.Mosab Banisalman
[QE-users] I'm confused about how to use PBE0 Stefano Baroni
[QE-users] Query regarding error in latest QE version 7.0 Stefano Baroni
[QE-users] Phonon dispersion - bad results around K point Blair, Erik
[QE-users] Phonon dispersion - bad results around K point Blair, Erik
[QE-users] Strange behavior of projwfc.x Giovanni Cantele
[QE-users] Error: problems computing cholesky Chandrima Chakravarty
[QE-users] Compilation Issue Vinky Chow
[QE-users] Compilation Issue Vinky Chow
[QE-users] Compilation Issue Vinky Chow
[QE-users] R: unconverged issue in spin-polarized SCAN calculations Pietro Davide Delugas
[QE-users] R: R: unconverged issue in spin-polarized SCAN calculations Pietro Davide Delugas
[QE-users] R: Query regarding error in latest QE version 7.0 Pietro Davide Delugas
[QE-users] About CI-NEB job and how to go on after that Reinaldo Pis Diez
[QE-users] Problem installing QE in Windows 11 using Kali Linux Dumre, Bishal Babu B
[QE-users] [EXTERNAL] Re: Problem installing QE in Windows 11 using Kali Linux Dumre, Bishal Babu B
[QE-users] calculating formation energy Camelia Enzevaee
[QE-users] calculating formation energy Camelia Enzevaee
[QE-users] Cell dynamics and temperature control Manuel Pérez Escribano
[QE-users] many-body perturbation theory school Andrea Ferretti
[QE-users] Number of cores and number of steps to convergence Zack Gainsforth
[QE-users] Supercell and surface creation Zack Gainsforth
[QE-users] Which atomic basis for PDOS calculations Paolo Giannozzi
[QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1 Paolo Giannozzi
[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Paolo Giannozzi
[QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory Paolo Giannozzi
[QE-users] Are my supercell 'vc-relax' calculations seem to run correctly? Paolo Giannozzi
[QE-users] Orthorhombic unit cell Paolo Giannozzi
[QE-users] Problem compiling parallel version Paolo Giannozzi
[QE-users] Problem in relaxation process Paolo Giannozzi
[QE-users] Compilation Issue Paolo Giannozzi
[QE-users] Best way to extract eigenvectors from pwscf output? Paolo Giannozzi
[QE-users] MPI problem when parallelizing with more than 12 cores Paolo Giannozzi
[QE-users] Finite Homogeneous Electric Field relaxation Paolo Giannozzi
[QE-users] Can not perform multiple optimization calculations Paolo Giannozzi
[QE-users] Problem to get epsilon.out Paolo Giannozzi
[QE-users] Compilation Issue Paolo Giannozzi
[QE-users] Effective mass and the unit of k Paolo Giannozzi
[QE-users] Dip in total energy during kpoint convergence testing Paolo Giannozzi
[QE-users] Problem installing QE in Windows 11 using Kali Linux Paolo Giannozzi
[QE-users] Problems in the compilation process Paolo Giannozzi
[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) GOKHAN HASEKI
[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) GOKHAN HASEKI
[QE-users] ibrav tag Prarena Jamwal
[QE-users] Error in bandstructure with TB09 Arini Kar
[QE-users] Error in bandstructure with TB09 Arini Kar
[QE-users] Which atomic basis for PDOS calculations Joshua J. Kas
[QE-users] using mpirun -np with pwtk script Tone Kokalj
[QE-users] Problems in the compilation process ANTONIO DOUGLAS DA SILVA GUEDES LIMA
[QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations Peter Lai
[QE-users] graphene nanoribbon device with junction Liza, NishatTasnim
[QE-users] pwscf, dielectric function and q-points KRISHNENDU MUKHERJEE
[QE-users] I'm confused about how to use PBE0 Battal Malika
[QE-users] I'm confused about how to use PBE0 Battal Malika
[QE-users] I'm confused about how to use PBE0 Battal Malika
[QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Manocha, Pratyush
[QE-users] Best way to extract eigenvectors from pwscf output? Manocha, Pratyush
[QE-users] Best way to extract eigenvectors from pwscf output? Manocha, Pratyush
[QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Manocha, Pratyush
[QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Manocha, Pratyush
[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Nicola Marzari
[QE-users] using mpirun -np with pwtk script Matic
[QE-users] I'm confused about how to use PBE0 Giuseppe Mattioli
[QE-users] Are my PBE0 calculations running correctly? Giuseppe Mattioli
[QE-users] Are my PBE0 calculations running correctly? Giuseppe Mattioli
[QE-users] Are my PBE0 calculations running correctly? Giuseppe Mattioli
[QE-users] unconverged issue in spin-polarized SCAN calculations Giuseppe Mattioli
[QE-users] Problem in hp.x calculation Mint
[QE-users] example18 of PHonon Mpayami
[QE-users] example18 of PHonon Mpayami
[QE-users] hp.x with finite U Mpayami
[QE-users] hp.x with finite U Mpayami
[QE-users] hp.x with finite U Mpayami
[QE-users] hp.x: Starting from finite U_in and V_in Mpayami
[QE-users] The switch: "determine_num_pert_only" Mpayami
[QE-users] The switch: "determine_num_pert_only" Mpayami
[QE-users] To Dr. Iurii Timrov Mpayami
[QE-users] To Dr. Iurii Timrov Mpayami
[QE-users] PW code crashes for negative value Mpayami
[QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory Abdul Muhaymin
[QE-users] Are my PBE0 calculations running correctly? Kazume NISHIDATE
[QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? Kazume NISHIDATE
[QE-users] Are my PBE0 calculations running correctly? Kazume NISHIDATE
[QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved Kazume NISHIDATE
[QE-users] Clarification on the diffusion coefficient calculation Kazume NISHIDATE
[QE-users] Clarification on the diffusion coefficient calculation Kazume NISHIDATE
[QE-users] Effective mass and the unit of k Kazume NISHIDATE
[QE-users] Wavefunction Overlap for Different K-space Samplings Nielsen, Carl Emil
[QE-users] Wavefunction Overlap for Different K-space Samplings (repost) Nielsen, Carl Emil
[QE-users] Finite Homogeneous Electric Field relaxation Ortega Guerrero, Andres
[QE-users] Finite Homogeneous Electric Field relaxation Ortega Guerrero, Andres
[QE-users] I'm confused about how to use PBE0 Lorenzo Paulatto
[QE-users] [SPAM] To calculate dielectric constant Lorenzo Paulatto
[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Lorenzo Paulatto
[QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge Lorenzo Paulatto
[QE-users] users Digest, Vol 187, Issue 14(unsubscribe) Lorenzo Paulatto
[QE-users] Compilation Issue Lorenzo Paulatto
[QE-users] Problem installing QE in Windows 11 using Kali Linux Lorenzo Paulatto
[QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved Pionteck, Mike Nico
[QE-users] Can not perform multiple optimization calculations Chirantan Pramanik
[QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations Fabrizio Ferrari Ruffino
[QE-users] Supercell and surface creation IBRAHIM SA'ADU
[QE-users] I'm confused about how to use PBE0 NAIMI SALMA
[QE-users] Are my PBE0 calculations running correctly? NAIMI SALMA
[QE-users] Are my PBE0 calculations running correctly? NAIMI SALMA
[QE-users] Are my PBE0 calculations running correctly? NAIMI SALMA
[QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? NAIMI SALMA
[QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? NAIMI SALMA
[QE-users] Are my PBE0 calculations running correctly? NAIMI SALMA
[QE-users] Are my PBE0 calculations running correctly? NAIMI SALMA
[QE-users] Are my supercell 'vc-relax' calculations seem to run correctly? NAIMI SALMA
[QE-users] vc-relax of doped material NAIMI SALMA
[QE-users] A problem with DOS while using PBE0 NAIMI SALMA
[QE-users] How can I choose the projection block in win input file for wannier90? NAIMI SALMA
[QE-users] Problem to get epsilon.out Md. Jahid Hasan Sagor
[QE-users] Clarification on the diffusion coefficient calculation Mauro Francesco Sgroi
[QE-users] Clarification on the diffusion coefficient calculation Mauro Francesco Sgroi
[QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Luiz Gustavo Davanse da Silveira
[QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Luiz Gustavo Davanse da Silveira
[QE-users] Problems while calculating electron - phonon coupling Piotr Szkudlarek
[QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? Iurii TIMROV
[QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? Iurii TIMROV
[QE-users] Problem in hp.x calculation Iurii TIMROV
[QE-users] [SPAM] Pw2wan unexpectedly exceeding memory limit Stefan Velja
[QE-users] [SPAM] Re: Pw2wan unexpectedly exceeding memory limit Stefan Velja
[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Dominik Voigt
[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Dominik Voigt
[QE-users] hp.x with finite U Christoph Wolf
[QE-users] Problem compiling parallel version a.pramos
[QE-users] Problem compiling parallel version a.pramos
[QE-users] MPI problem when parallelizing with more than 12 cores a.pramos
[QE-users] MPI problem when parallelizing with more than 12 cores a.pramos
[QE-users] Orthorhombic unit cell sally issa
[QE-users] using vc-relax to find atomic positions when starting with a diffrent strucuture marekgocnik
[QE-users] using mpirun -np with pwtk script marekgocnik
[QE-users] using mpirun -np with pwtk script marekgocnik
[QE-users] Dip in total energy during kpoint convergence testing marekgocnik
[QE-users] Supercell and surface creation mkondrin
[QE-users] users Digest, Vol 187, Issue 14(unsubscribe) ogunkunle at physics.unaab.edu.ng
[QE-users] users Digest, Vol 187, Issue 14(unsubscribe) ogunkunle at physics.unaab.edu.ng
[QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1 526587466 at qq.com
[QE-users] SiteMagnetization: not enough elements pokhriyalamit at rrcat.gov.in
[QE-users] SiteMagnetization: not enough elements pokhriyalamit at rrcat.gov.in
[QE-users] Issue with the convergence of superconductivity Tc for MgB2 saqib
[QE-users] Effective mass and the unit of k jiale shen
[QE-users] 回复: Effective mass and the unit of k jiale shen
[QE-users] environ installation error naval singh
[QE-users] [SPAM] To calculate dielectric constant tomohisa.ogawa at tel.com
[QE-users] how to deal with the abnormal phonon spectrum oscillation zhouchao
[QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge zhouchao
[QE-users] Query regarding error in latest QE version 7.0 zhouchao
[QE-users] The issue with calculating phonons is that it can be challenging zhouchao
[QE-users] SCF gives different results for same input Mustafa Özgür
[QE-users] unconverged issue in spin-polarized SCAN calculations 丁以民
[QE-users] Problem in relaxation process 叶枕痕

Last message date: Fri Mar 31 08:03:47 CEST 2023
Archived on: Fri Mar 31 08:03:59 CEST 2023

Messages sorted by: [ thread ] [ subject ] [ date ]
More info on this list...

This archive was generated by Pipermail 0.09 (Mailman edition).