pw_forum  

Messages by Thread

• • [Pw_forum] Fwd: beta tin structure bhabya sahoo
  • [Pw_forum] Fwd: beta tin structure Mike Mehl
  • [Pw_forum] beta tin structure bhabya sahoo
  • [Pw_forum] beta tin structure Mike Mehl
• [Pw_forum] help regarding phonon life time calculation Tribhuwan Pandey
  • [Pw_forum] help regarding phonon life time calculation bramha pandey
  • [Pw_forum] help regarding phonon life time calculation mohnish pandey
  • [Pw_forum] help regarding phonon life time calculation Axel Kohlmeyer
• [Pw_forum] difference between "vc-md" and "vc-relax" wangwei
• [Pw_forum] question regarding an error on pseudo potential generation output file Tram Bui
• [Pw_forum] Calculation of orthorhombic lattice parameters from the basis vecotrs Éric Germaneau
• [Pw_forum] Issue regarding reciprocal path in band calculation Éric Germaneau
  • [Pw_forum] Issue regarding reciprocal path in band calculation Éric Germaneau
• [Pw_forum] Electric field calculation Niharika Joshi
  • [Pw_forum] Electric field calculation mohnish pandey
  • [Pw_forum] Electric field calculation Paolo Giannozzi
• [Pw_forum] Calculation of orthorhombic lattice parameters from the basis vecotrs yedu kondalu
• [Pw_forum] pwcond diff leads with some shift in space mary bababarghi
  • [Pw_forum] pwcond diff leads with some shift in space Gabriele Sclauzero
• [Pw_forum] Normalization of the Wave Functions Michele Pisarra
  • [Pw_forum] Normalization of the Wave Functions Axel Kohlmeyer
  • [Pw_forum] Normalization of the Wave Functions Giovanni La Penna
• [Pw_forum] Fwd: Atoms moving into Vacuum Dipak Thakur
  • [Pw_forum] Fwd: Atoms moving into Vacuum Paolo Giannozzi
  • [Pw_forum] Fwd: Atoms moving into Vacuum Guido Fratesi
• [Pw_forum] Phonons in CsCl type structured materials.... Shyam Khambholja
• [Pw_forum] SCF correction compared to forces is too large. Sonu Kumar
  • [Pw_forum] SCF correction compared to forces is too large. Guido Fratesi
  • [Pw_forum] SCF correction compared to forces is too large. Sonu Kumar
• [Pw_forum] core_hole Eugenio Furtado
  • [Pw_forum] core_hole Paolo Giannozzi
  • [Pw_forum] core_hole Giuseppe Mattioli
  • [Pw_forum] core_hole Giuseppe Mattioli
  • [Pw_forum] core_hole Eugenio Furtado
  • [Pw_forum] core_hole Giuseppe Mattioli
  • [Pw_forum] core_hole Eugenio Furtado
  • [Pw_forum] core_hole Paolo Giannozzi
• [Pw_forum] Explanation required for file.anh_G in quantum espresso Tribhuwan Pandey
  • [Pw_forum] Explanation required for file.anh_G in quantum espresso Paolo Giannozzi
• [Pw_forum] homo lumo yaldaa kh
  • [Pw_forum] homo lumo Stefano Baroni
• [Pw_forum] Fwd: No subject Divya Srivastava
  • [Pw_forum] Fwd: No subject Yunpeng Wang
• [Pw_forum] X-ray diffraction mohaddeseh abbasnejad
• [Pw_forum] PP generation and plotting ld1 output Пермяков Евгений
  • [Pw_forum] PP generation and plotting ld1 output Paolo Giannozzi
  • [Pw_forum] PP generation and plotting ld1 output Евгений Пермяков
  • [Pw_forum] PP generation and plotting ld1 output Paolo Giannozzi
  • [Pw_forum] PP generation and plotting ld1 output Emine Kucukbenli
  • [Pw_forum] PP generation and plotting ld1 output Евгений Пермяков
• [Pw_forum] Restarting a Geometry Optimization Vic Bermudez
  • [Pw_forum] Restarting a Geometry Optimization Paolo Giannozzi
  • [Pw_forum] Restarting a Geometry Optimization Stefano de Gironcoli
• [Pw_forum] hybrid functional error Yunpeng Wang
  • [Pw_forum] hybrid functional error Paolo Giannozzi
  • [Pw_forum] hybrid functional error Paolo Giannozzi
  • [Pw_forum] hybrid functional error Peter Wang
  • [Pw_forum] hybrid functional error Paolo Giannozzi
  • [Pw_forum] hybrid functional error [email protected]
  • [Pw_forum] hybrid functional error Peter Wang
• [Pw_forum] electron-phonon matrix element - relationship between npert and nu Hua Bao
  • [Pw_forum] electron-phonon matrix element - relationship between npert and nu Paolo Giannozzi
  • [Pw_forum] electron-phonon matrix element - relationship between npert and nu Ajit Vallabhaneni
  • [Pw_forum] electron-phonon matrix element - relationship between npert and nu Paolo Giannozzi
  • [Pw_forum] electron-phonon matrix element - relationship between npert and nu Lorenzo Paulatto
• [Pw_forum] heavier elements with empirical dispersion don't work Martin Andersson
  • [Pw_forum] heavier elements with empirical dispersion don't work [SOLVED] Martin Andersson
  • [Pw_forum] heavier elements with empirical dispersion don't work Paolo Giannozzi
• [Pw_forum] From a friend at Zipcar [email protected]
• [Pw_forum] Hybrid functional for non-scf ali ghafari
  • [Pw_forum] Hybrid functional for non-scf Giuseppe Mattioli
• [Pw_forum] how to construct supercell for an fcc crystal compound bamidele ibrahim
  • [Pw_forum] how to construct supercell for an fcc crystal compound Stefano Baroni
  • [Pw_forum] how to construct supercell for an fcc crystal compound Alex Shearer
  • [Pw_forum] how to construct supercell for an fcc crystal compound Arles V. Gil Rebaza
  • [Pw_forum] Re : how to construct supercell for an fcc crystal compound Abdeslam Houari
  • [Pw_forum] Re : how to construct supercell for an fcc crystal compound Giovanni La Penna
  • [Pw_forum] Re : how to construct supercell for an fcc crystal compound mohnish pandey
  • [Pw_forum] Re : how to construct supercell for an fcc crystal compound Giuseppe Mattioli
• [Pw_forum] Application of LDA+U to Ce psp with zero 4f occupation Chan-Woo Lee
  • [Pw_forum] Application of LDA+U to Ce psp with zero 4f occupation Matteo Cococcioni
• [Pw_forum] Does QE support the old MPICH and gfortran? GAO Zhe
  • [Pw_forum] Does QE support the old MPICH and gfortran? Paolo Giannozzi
• [Pw_forum] md simulation bhabya sahoo
  • [Pw_forum] md simulation Stefano Baroni
• [Pw_forum] Hybrid functional pressure Azadi, Sam
  • [Pw_forum] Hybrid functional pressure Axel Kohlmeyer
  • [Pw_forum] Hybrid functional pressure Paolo Giannozzi
  • [Pw_forum] Hybrid functional pressure Stefano Baroni
  • [Pw_forum] Hybrid functional pressure Davide Ceresoli
• [Pw_forum] from cdiaghg : error # 2012 diagonalization (ZHEGV*) failed [email protected]
  • [Pw_forum] from cdiaghg : error # 2012 diagonalization (ZHEGV*) failed Paolo Giannozzi
• [Pw_forum] Dear Dr. Sclauzero, Gabriele Sclauzero
• [Pw_forum] software to draw phonon spectra for windows Liwei Geng
  • [Pw_forum] software to draw phonon spectra for windows GAO Zhe
• [Pw_forum] el_phon Demjén Tamás
• [Pw_forum] How to achieve the convergence of Ecutrho? 陶鹏
  • [Pw_forum] How to achieve the convergence of Ecutrho? Guido Fratesi
  • [Pw_forum] How to achieve the convergence of Ecutrho? GAO Zhe
  • [Pw_forum] How to achieve the convergence of Ecutrho? WF
• [Pw_forum] B3LYP and fhi2upf.x ali ghafari
  • [Pw_forum] B3LYP and fhi2upf.x Paolo Giannozzi
  • [Pw_forum] B3LYP and fhi2upf.x IYAD AL-QASIR
• [Pw_forum] problem with phonon code damien
  • [Pw_forum] problem with phonon code Paolo Giannozzi
  • [Pw_forum] problem with phonon code damien
• [Pw_forum] QE Blue Gene/P Scalapack 程迎春
  • [Pw_forum] QE Blue Gene/P Scalapack Paolo Giannozzi
• [Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90 Jean-Roch Huntzinger
  • [Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90 Paolo Giannozzi
  • [Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90 Goranka Bilalbegovic
  • [Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90 Paolo Giannozzi
  • [Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90 Goranka Bilalbegovic
  • [Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90 Paolo Giannozzi
  • [Pw_forum] example09 segfault - ramtns used but not allocated in dynmatrix.f90 Goranka Bilalbegovic
• [Pw_forum] spin density plot in real space Padmaja Patnaik
  • [Pw_forum] spin density plot in real space Axel Kohlmeyer
• [Pw_forum] query on e-ph matrix element Ajit Vallabhaneni
  • [Pw_forum] query on e-ph matrix element Paolo Giannozzi
  • [Pw_forum] query on e-ph matrix element Ajit Vallabhaneni
  • [Pw_forum] query on e-ph matrix element Paolo Giannozzi
  • [Pw_forum] query on e-ph matrix element Ajit Vallabhaneni
  • [Pw_forum] query on e-ph matrix element Axel Kohlmeyer
  • [Pw_forum] query on e-ph matrix element Hua Bao
• [Pw_forum] why is the tetrahedron interpolated DOS step-like? Eduardo Ariel Menendez Proupin
  • [Pw_forum] why is the tetrahedron interpolated DOS step-like? Paolo Giannozzi
  • [Pw_forum] why is the tetrahedron interpolated DOS step-like? Stefano Baroni
  • [Pw_forum] why is the tetrahedron interpolated DOS step-like? Eduardo Ariel Menendez Proupin
  • [Pw_forum] why is the tetrahedron interpolated DOS step-like? Eduardo Ariel Menendez Proupin
• [Pw_forum] XSpectrum Hanghui Chen
  • [Pw_forum] XSpectrum Stefano Baroni
• [Pw_forum] Al pseudopotential and elastic properties Jörg Buchwald
  • [Pw_forum] Al pseudopotential and elastic properties Nicola Marzari
  • [Pw_forum] Al pseudopotential and elastic properties Eduardo Ariel Menendez Proupin
• [Pw_forum] newbie question: K-points, funtional choise and PP generation/use Пермяков Евгений
  • [Pw_forum] newbie question: K-points, funtional choise and PP generation/use Axel Kohlmeyer
• [Pw_forum] Hexagonal lattice equivalent of fcc(rocksalt-like) phase change Ge2Sb2Te5 (GST) henry odhiambo
• [Pw_forum] A minor mistype in INPUT_PW doc? WF
  • [Pw_forum] A minor mistype in INPUT_PW doc? Paolo Giannozzi
• [Pw_forum] projwfc.x meet error jinxi
  • [Pw_forum] projwfc.x meet error Paolo Giannozzi
  • [Pw_forum] projwfc.x meet error Gabriele Sclauzero
  • [Pw_forum] projwfc.x meet error jinxi
  • [Pw_forum] projwfc.x meet error Paolo Giannozzi
  • [Pw_forum] projwfc.x meet error Gabriele Sclauzero
  • [Pw_forum] projwfc.x meet error alamgir kabir
• [Pw_forum] neb calculation Prasenjit Ghosh
  • [Pw_forum] neb calculation Paolo Giannozzi
  • [Pw_forum] NEB Calculation Ajit Kumar Jena
• [Pw_forum] Display of forces in a pure scf run Cristian Degli Esposti Boschi
  • [Pw_forum] Display of forces in a pure scf run Stefano Baroni
  • [Pw_forum] Display of forces in a pure scf run Axel Kohlmeyer
  • [Pw_forum] Display of forces in a pure scf run Cristian Degli Esposti Boschi
  • [Pw_forum] Display of forces in a pure scf run Stefano Baroni
• [Pw_forum] Query about O.pbe-rrkjus.UPF Pseudopotential Shaptrishi Sharma
  • [Pw_forum] Query about O.pbe-rrkjus.UPF Pseudopotential Lorenzo Paulatto
  • [Pw_forum] Query about O.pbe-rrkjus.UPF Pseudopotential Paolo Giannozzi
• [Pw_forum] local DOS: how to set nrmin and nrmax jinxi
  • [Pw_forum] local DOS: how to set nrmin and nrmax Guido Fratesi
• [Pw_forum] study the phase transition with vc-md or vc-cp Lily Anh
  • [Pw_forum] study the phase transition with vc-md or vc-cp Stefano Baroni
• [Pw_forum] vc-md temperature increases Lily Anh
  • [Pw_forum] vc-md temperature increases Mike Mehl
  • [Pw_forum] RE : vc-md temperature increases BARRETEAU Cyrille
  • [Pw_forum] vc-md temperature increases Paolo Giannozzi
  • [Pw_forum] vc-md temperature increases Lily Anh
  • [Pw_forum] vc-md temperature increases Paolo Giannozzi
• [Pw_forum] R: Re: R: Re: metallic BP? [email protected]
• [Pw_forum] R: Re: metallic BP? [email protected]
  • [Pw_forum] R: Re: metallic BP? Paolo Giannozzi
• [Pw_forum] Phonon benchmark Paolo Giannozzi
• [Pw_forum] Atomic position for Li15Si4 Omileke Peter
  • [Pw_forum] Atomic position for Li15Si4 Stefano Baroni
• [Pw_forum] band structure for a 72 C atom supercell Elie M
  • [Pw_forum] band structure for a 72 C atom supercell WF
  • [Pw_forum] band structure for a 72 C atom supercell Elie M
  • [Pw_forum] band structure for a 72 C atom supercell lfhuang
  • [Pw_forum] band structure for a 72 C atom supercell Gabriele Sclauzero
  • [Pw_forum] band structure for a 72 C atom supercell Elie M
  • [Pw_forum] band structure for a 72 C atom supercell WF
  • [Pw_forum] band structure for a 72 C atom supercell lfhuang
• [Pw_forum] metallic BP? [email protected]
  • [Pw_forum] metallic BP? [email protected]
  • [Pw_forum] metallic BP? Paolo Giannozzi
  • [Pw_forum] metallic BP? Éric Germaneau
  • [Pw_forum] metallic BP? [email protected]
  • [Pw_forum] metallic BP? Paolo Giannozzi
  • [Pw_forum] metallic BP? Éric Germaneau
• [Pw_forum] Problem with Raman and Infrared Active Modes: SOLVED HASAN SAHIN
  • [Pw_forum] Problem with Raman and Infrared Active Modes: SOLVED Paolo Giannozzi
  • [Pw_forum] Problem with Raman and Infrared Active Modes: SOLVED Turan Birol
• [Pw_forum] wavefunction and symmetries Michele Pisarra
  • [Pw_forum] wavefunction and symmetries Paolo Giannozzi
  • [Pw_forum] wavefunction and symmetries Michele Pisarra
  • [Pw_forum] wavefunction and symmetries Stefano Baroni
  • [Pw_forum] 1D systems Michele Pisarra
  • [Pw_forum] 1D systems Stefano Baroni
• [Pw_forum] Equation of state Payam Norouzzadeh
  • [Pw_forum] Equation of state Paolo Giannozzi
  • [Pw_forum] Equation of state Mike Mehl

• Earlier messages
• Later messages