December 2018 Archives by thread

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Starting: Sat Dec 1 03:11:51 CET 2018
Ending: Mon Dec 31 19:01:13 CET 2018
Messages: 160

• [QE-users] Adsorption of Cations and Anions on Metal-organic frameworks (MOF)   Stefano de Gironcoli
  • [QE-users] Adsorption of Cations and Anions on Metal-organic frameworks (MOF)   Mohamed Safy
• [QE-users] Set spin state   Shenli Zhang
• [QE-users] Pseudopotentials - Is this RRKJUS or TM?   Dan Gil
  • [QE-users] Pseudopotentials - Is this RRKJUS or TM?   Giuseppe Mattioli
    • [QE-users] Pseudopotentials - Is this RRKJUS or TM?   Dan Gil
• [QE-users] How to decide value of TDDFPT variables   Timrov Iurii
  • [QE-users] How to decide value of TDDFPT variables   Oleksandr Motornyi
• [QE-users] Keep the symmetry during a calculation   Isaiah Moses
• [QE-users] shared library error   Haider Abbas
  • [QE-users] shared library error   Thomas Brumme
• [QE-users] memory problem with phonon calculations   Hongsheng Liu
• [QE-users] Question about spin polarized calculation   Shenli Zhang
• [QE-users] sum_states.py   Shishir Timilsena
• [QE-users] symbol lookup error   Haider Abbas
• [QE-users] orbital representation in band structure   Sohail Ahmad
• [QE-users] restart with larger nqx1, nqx2,nqx3   Eduardo Menendez
  • [QE-users] restart with larger nqx1, nqx2,nqx3   Paolo Giannozzi
• [QE-users] ZnO Dos calculation Error in routine dos (1)   Gerardo Valadez Huerta
  • [QE-users] ZnO Dos calculation Error in routine dos (1)   Reza Shojaei
    • [QE-users] ZnO Dos calculation Error in routine dos (1)   Paolo Giannozzi
• [QE-users] Unexpected adsorption energy   Mohamed Safy
  • [QE-users] Unexpected adsorption energy   Stefano Baroni
    • [QE-users] Unexpected adsorption energy   Mohamed Safy
      • [QE-users] Unexpected adsorption energy   Giuseppe Mattioli
      • [QE-users] Unexpected adsorption energy   Mohamed Safy
      • [QE-users] Unexpected adsorption energy   Mohamed Safy
      • [QE-users] Unexpected adsorption energy   Giuseppe Mattioli
• [QE-users] QE. Planar and macroscopic potentials for heterojunction.   Nesrine Kouaydi
  • [QE-users] QE. Planar and macroscopic potentials for heterojunction.   Stefano Baroni
    • [QE-users] QE. Planar and macroscopic potentials for heterojunction.   Nesrine Kouaydi
• [QE-users] GIPAW f-sum rule   Laurens Siemons
• [QE-users] vc-relax calculation for meta-GGA SCAN function   mshoaibce at gmail.com
• [QE-users] Fwd: Psi-k: Postdoc position - embedded Quantum ESPRESSO development   Paolo Giannozzi
• [QE-users] DOS Calculation for a Molecule of Water   Dan Gil
  • [QE-users] DOS Calculation for a Molecule of Water   Giuseppe Mattioli
• [QE-users] S matrix not positive definite error   Aziz Fall
  • [QE-users] S matrix not positive definite error   Aziz Fall
    • [QE-users] S matrix not positive definite error   Shishir Timilsena
      • [QE-users] S matrix not positive definite error   Aziz Fall
• [QE-users] Subroutine for renormalization   John McFarland
  • [QE-users] Subroutine for renormalization   Paolo Giannozzi
    • [QE-users] Subroutine for renormalization   John McFarland
      • [QE-users] Subroutine for renormalization   John McFarland
      • [QE-users] Subroutine for renormalization   Stefano de Gironcoli
• [QE-users] analyze bands   at 录 at
• [QE-users] Release of the standard solid-state pseudopotential (SSSP) libraries   Prandini Gianluca
• [QE-users] MPI error in pw.x   Alex.Durie
  • [QE-users] MPI error in pw.x   Paolo Giannozzi
  • [QE-users] MPI error in pw.x   Alex.Durie
    • [QE-users] MPI error in pw.x   Axel Kohlmeyer
      • [QE-users] MPI error in pw.x   Paolo Giannozzi
  • [QE-users] MPI error in pw.x   Alex.Durie
    • [QE-users] MPI error in pw.x   Paolo Giannozzi
• [QE-users] Environ/e-fermi   Fariba Nazari
  • [QE-users] Environ/e-fermi   Lorenzo Paulatto
    • [QE-users] Environ/e-fermi   Francesco Nattino
• [QE-users] Error while parsing atomic position card   hamed asadi
  • [QE-users] Error while parsing atomic position card   Laurens Siemons
• [QE-users] errore while plotting pdos   hamed asadi
• [QE-users] How is the wavefunction supposed to be normalized?   John McFarland
  • [QE-users] How is the wavefunction supposed to be normalized?   Stefano de Gironcoli
    • [QE-users] How is the wavefunction supposed to be normalized?   John McFarland
      • [QE-users] How is the wavefunction supposed to be normalized?   Paolo Giannozzi
      • [QE-users] How is the wavefunction supposed to be normalized?   John McFarland
    • [QE-users] How is the wavefunction supposed to be normalized?   John McFarland
• [QE-users] Huge RAM required for HSE calculation   LEUNG Clarence
  • [QE-users] Huge RAM required for HSE calculation   IORI, Federico
    • [QE-users] 答复: Huge RAM required for HSE calculation   LEUNG Clarence
      • [QE-users] 答复: Huge RAM required for HSE calculation   Giuseppe Mattioli
      • [QE-users] 答复: 答复: Huge RAM required for HSE calculation   LEUNG Clarence
  • [QE-users] Huge RAM required for HSE calculation   Alex.Durie
    • [QE-users] 答复: Huge RAM required for HSE calculation   LEUNG Clarence
    • [QE-users] Huge RAM required for HSE calculation   Paolo Giannozzi
• [QE-users] Fwd: Error in routine d_matrix_so running projwfc.x with SOC   Davide Sangalli
  • [QE-users] Fwd: Error in routine d_matrix_so running projwfc.x with SOC   Paolo Giannozzi
  • [QE-users] Error in routine d_matrix_so running projwfc.x with SOC   Davide Sangalli
• [QE-users] Superposition of 2Pz orbital's states   Gui Wei
  • [QE-users] Superposition of 2Pz orbital's states   IORI, Federico
    • [QE-users] Superposition of 2Pz orbital's states   Gui Wei
      • [QE-users] Superposition of 2Pz orbital's states   IORI, Federico
      • [QE-users] Superposition of 2Pz orbital's states   Thomas Brumme
      • [QE-users] Superposition of 2Pz orbital's states   Gui Wei
      • [QE-users] Superposition of 2Pz orbital's states   Shishir Timilsena
• [QE-users] Some simple questions on calculating DOS   Zhao Yuan Leong
  • [QE-users] Some simple questions on calculating DOS   Nicola Marzari
    • [QE-users] Some simple questions on calculating DOS   Giuseppe Mattioli
    • [QE-users] Some simple questions on calculating DOS   Zhao Yuan Leong
• [QE-users] thermo_pw crashes with "can't open a connected unit"   Vahid Askarpour
  • [QE-users] thermo_pw crashes with "can't open a connected unit"   Vahid Askarpour
    • [QE-users] thermo_pw crashes with "can't open a connected unit"   Vahid Askarpour
• [QE-users] Force convergence using PBE+TS   Andersen, Mie
• [QE-users] read ions position from previous runs   Shenli Zhang
  • [QE-users] read ions position from previous runs   Paolo Giannozzi
    • [QE-users] read ions position from previous runs   Dr. Thomas Brumme
• [QE-users] Calculating the Effective Mass of Silicon   Sai Pavan Chitta
• [QE-users] ELPA 2018   David Foster
• [QE-users] SCF energy tolerance of GGA+U for Er2O3   David Foster
  • [QE-users] SCF energy tolerance of GGA+U for Er2O3   Paolo Giannozzi
  • [QE-users] SCF energy tolerance of GGA+U for Er2O3   Lorenzo Paulatto
    • [QE-users] SCF energy tolerance of GGA+U for Er2O3   David Foster
    • [QE-users] SCF energy tolerance of GGA+U for Er2O3   David Foster
      • [QE-users] SCF energy tolerance of GGA+U for Er2O3   David Foster
• [QE-users] Too few elements found when running virtual_v2.x potential   Zhao Yuan Leong
  • [QE-users] Too few elements found when running virtual_v2.x potential   Pietro Delugas
• [QE-users] Different crystal structure between pw.x and ph.in output files for non-centrosymmetric compund   Arena Konta
  • [QE-users] Different crystal structure between pw.x and ph.in output files for non-centrosymmetric compund   Paolo Giannozzi
  • [QE-users] q-mesh breaks symmetry   Arena Konta
• [QE-users] BjyKkkjNV sawavgbmbbc   Georgies Alene Asres
• [QE-users] pw.x Segmentation failed with libxc   魏亚东
  • [QE-users] pw.x Segmentation failed with libxc   Paolo Giannozzi
    • [QE-users] pw.x Segmentation failed with libxc   魏亚东
      • [QE-users] pw.x Segmentation failed with libxc   Paolo Giannozzi
      • [QE-users] pw.x Segmentation failed with libxc   魏亚东
• [QE-users] DFT+U can not converge   LEUNG Clarence
  • [QE-users] DFT+U can not converge   Giuseppe Mattioli
    • [QE-users] 答复: DFT+U can not converge   LEUNG Clarence
      • [QE-users] 答复: DFT+U can not converge   Giuseppe Mattioli
      • [QE-users] 答复: 答复: DFT+U can not converge   LEUNG Clarence
      • [QE-users] 答复: 答复: 答复: DFT+U can not converge   LEUNG Clarence
• [QE-users] Symmetry Lost   Offermans Willem
  • [QE-users] Symmetry Lost   Paolo Giannozzi
• [QE-users] Modelling Electrochemical Reduction of CO2 using Nanomaterials   Emmanuel Abdul
  • [QE-users] Modelling Electrochemical Reduction of CO2 using Nanomaterials   Giuseppe Mattioli
• [QE-users] Fwd: Volume Relaxation - Final Pressure   Eleftheria Gkogkosi
  • [QE-users] Fwd: Volume Relaxation - Final Pressure   Paolo Giannozzi
• [QE-users] Magnetic Field with constrained_magnetization = 'total'   Andrey Chibisov
• [QE-users] Question about optimizing the lattice constant of iron   Gui Wei
  • [QE-users] Question about optimizing the lattice constant of iron   Stefano de Gironcoli
    • [QE-users] Question about optimizing the lattice constant of iron   Yi Wang
  • [QE-users] Question about optimizing the lattice constant of iron   David Foster
• [QE-users] 'q not allowed' error in phonon dispersion calculations   jibiaoli
  • [QE-users] 'q not allowed' error in phonon dispersion calculations   jibiaoli
    • [QE-users] 'q not allowed' error in phonon dispersion calculations   Lorenzo Paulatto
      • [QE-users] 'q not allowed' error in phonon dispersion calculations   Paolo Giannozzi
  • [QE-users] 'q not allowed' error in phonon dispersion calculations   Fabrizio Cossu
    • [QE-users] 'q not allowed' error in phonon dispersion calculations   Paolo Giannozzi
      • [QE-users] 'q not allowed' error in phonon dispersioncalculations   jibiaoli
      • [QE-users] 'q not allowed' error in phonon dispersioncalculations   Paolo Giannozzi
  • [QE-users] 'q not allowed' error in phonon dispersioncalculations   jibiaoli
• [QE-users] Installing on Mac   Mehmet ERDEM
  • [QE-users] Installing on Mac   Mehmet ERDEM
    • [QE-users] Installing on Mac   Stefano Baroni
      • [QE-users] Installing on Mac   Sitangshu Bhattacharya
      • [QE-users] Installing on Mac   Will DeBenedetti
• [QE-users] QE_2_BoltzTrap   Ubaid Mohd
  • [QE-users] QE_2_BoltzTrap   DongKyu Lee
    • [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: QE_2_BoltzTrap   Ubaid Mohd
      • [QE-users] QE_2_BoltzTrap   Ubaid Mohd
• [QE-users] Parallelizing SCF Calculation   Ankit Sharma
  • [QE-users] Parallelizing SCF Calculation   Stefano Baroni
• [QE-users] High-symmetry points in Band Structure plot   MARIA CATERINA CEVALLOS BRENES
  • [QE-users] High-symmetry points in Band Structure plot   Josue Itsman Clavijo Penagos
    • [QE-users] High-symmetry points in Band Structure plot   MARIA CATERINA CEVALLOS BRENES
      • [QE-users] High-symmetry points in Band Structure plot   Paolo Giannozzi
• [QE-users] 'q not allowed' error in phonon calculations   jibiaoli
• [QE-users] How is the wave function and charge density saved?   John McFarland
  • [QE-users] How is the wave function and charge density saved?   Paolo Giannozzi
• [QE-users] Numerical understanding of the pp.x-generated charge-density fields   Wai-Ga Ho
• [QE-users] ACFDT   Ian Shuttleworth

Last message date: Mon Dec 31 19:01:13 CET 2018
Archived on: Mon Dec 31 19:01:09 CET 2018

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