October 2018 Archives by thread

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Starting: Mon Oct 1 01:38:37 CEST 2018
Ending: Wed Oct 31 15:49:49 CET 2018
Messages: 189

• [QE-users] difference between parallel system and single laptop   Yun Wang
• [QE-users] Problem when running bands.x   Paolo Giannozzi
• [QE-users] Magnetism of holmium   Ing. Martin Matas
  • [QE-users] Magnetism of holmium   Christoph Wolf
  • [QE-users] Magnetism of holmium   Nicola Marzari
    • [QE-users] Magnetism of holmium   Lorenzo Paulatto
      • [QE-users] Magnetism of holmium   Nicola Marzari
      • [QE-users] Magnetism of holmium   Lorenzo Paulatto
• [QE-users] "good" and "bad" q-points (ph.x)   Christoph Wolf
• [QE-users] Security Problem for Quantum Espresso Mailing List   Robert Molt
  • [QE-users] Security Problem for Quantum Espresso Mailing List   Evren Ataman
    • [QE-users] Security Problem for Quantum Espresso Mailing List   Lorenzo Paulatto
  • [QE-users] Security Problem for Quantum Espresso Mailing List   Pietro Delugas
    • [QE-users] Security Problem for Quantum Espresso Mailing List   Paolo Giannozzi
• [QE-users] Relax caculation not completed   Leonid Kahle
• [QE-users] Calculating the total (valence + core) charge   Jan Oliver Oelerich
  • [QE-users] Calculating the total (valence + core) charge   Alberto Otero de la Roza
    • [QE-users] Calculating the total (valence + core) charge   Jan Oliver Oelerich
      • [QE-users] Calculating the total (valence + core) charge   Paolo Giannozzi
      • [QE-users] Calculating the total (valence + core) charge   Alberto Otero de la Roza
• [QE-users] vc -relax   Sabike Ghasemi
  • [QE-users] vc-relax   Sabike Ghasemi
    • [QE-users] vc-relax   Sai Pavan Chitta
      • [QE-users] vc-relax   Stefano Baroni
      • [QE-users] vc-relax   Giuseppe Mattioli
      • [QE-users] vc-relax   Sai Pavan Chitta
  • [QE-users] vc-relax   Kazem Zhour
• [QE-users] Problem obtaining reliable cell constants from vc-relax (molecular crystals)   Eric Chan
  • [QE-users] Problem obtaining reliable cell constants from vc-relax (molecular crystals)   Christoph Wolf
  • [QE-users] Problem obtaining reliable cell constants from vc-relax (molecular crystals)   Christoph Wolf
• [QE-users] Projected DOS with Spin-Orbit Coupling   Asad Mahmood
  • [QE-users] Projected DOS with Spin-Orbit Coupling   Ubaid Mohd
  • [QE-users] Projected DOS with Spin-Orbit Coupling   Dr. Thomas Brumme
• [QE-users] Problems Computing Cholesky   arini kar
  • [QE-users] Problems computing Cholesky   Erik fp
• [QE-users] Wannier90_projection   Ubaid Mohd
  • [QE-users] Wannier90_projection   Ubaid Mohd
• [QE-users] ph.x from v6.3 reads wrong celldm   Raphael
  • [QE-users] ph.x from v6.3 reads wrong celldm   Paolo Giannozzi
• [QE-users] Raman spectra with GGA   Karolina Milowska
  • [QE-users] Raman spectra with GGA   Giuseppe Mattioli
    • [QE-users] Raman spectra with GGA   Ari P Seitsonen
    • [QE-users] Raman spectra with GGA   Lorenzo Paulatto
• [QE-users] Projected DOS with Spin-Orbit Coupling ; users Digest, Vol 135, Issue 3   Lucas Nicolás Lodeiro Moraga
  • [QE-users] Projected DOS with Spin-Orbit Coupling ; users Digest, Vol 135, Issue 3   Asad Mahmood
• [QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR   Shubham Tyagi
  • [QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR   Giuseppe Mattioli
    • [QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR   Christoph Wolf
      • [QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR   Giuseppe Mattioli
    • [QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR   Shubham Tyagi
      • [QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR   Duc-Long Nguyen
• [QE-users] Is it possible to self-define nuclear charge for a pseudopotential?   Christoph Wolf
• [QE-users] different alat values in data-file-schema.xml   Ryky Nelson
  • [QE-users] different alat values in data-file-schema.xml   Pietro Delugas
    • [QE-users] different alat values in data-file-schema.xml   Ryky Nelson
• [QE-users] Type of pseudopotential that supports scan   Nnanna Ukoji
  • [QE-users] Type of pseudopotential that supports scan   Giuseppe Mattioli
• [QE-users] Problem in using GGA+U for Sc   Rajender Prasad Tiwari
  • [QE-users] Problem in using GGA+U for Sc   Giuseppe Mattioli
• [QE-users] Calculating shift current for bulk photovoltaic effect using QE   Rajender Prasad Tiwari
• [QE-users] "Nan" in the output of epsilon.x code   Olga Sedelnikova
• [QE-users] S matrix not positive definite   Ubaid Mohd
  • [QE-users] S matrix not positive definite   Lorenzo Paulatto
• [QE-users] bandstructure with SOC   Zahra Torbatian
• [QE-users] [solved] Problem in using GGA+U for Sc :users Digest, Vol 135, Issue 8   Rajender Prasad Tiwari
• [QE-users] Shift current for bulk photovoltaic effect   Rajender Prasad Tiwari
• [QE-users] Non-zero polarization in cubic KNbO3   Rajender Prasad Tiwari
• [QE-users] zincblende structure, SCF convergence   Michal Krompiec
  • [QE-users] zincblende structure, SCF convergence   Lorenzo Paulatto
    • [QE-users] zincblende structure, SCF convergence   Michal Krompiec
  • [QE-users] zincblende structure, SCF convergence   Michal Krompiec
    • [QE-users] Symmetries in the dynamical matrix   JAY Antoine
      • [QE-users] Symmetries in the dynamical matrix   JAY Antoine
      • [QE-users] Symmetries in the dynamical matrix   Paolo Giannozzi
      • [QE-users] ?==?utf-8?q? Symmetries in the dynamical matrix   JAY Antoine
      • [QE-users] dynmat not parallelized?   JAY Antoine
      • [QE-users] dynmat not parallelized?   Paolo Giannozzi
      • [QE-users] ASR:?==?utf-8?q? "simple" and "crystal" for huge systems   JAY Antoine
• [QE-users] Constrained DFT (Hubbard alpha approach)   Christoph Wolf
  • [QE-users] Constrained DFT (Hubbard alpha approach)   Lorenzo Paulatto
• [QE-users] Phonon - 6.3- problem   Suresh A
  • [QE-users] Phonon - 6.3- problem   Christoph Wolf
  • [QE-users] Phonon - 6.3- problem   Suresh A
  • [QE-users] Phonon - 6.3- problem   Christoph Wolf
  • [QE-users] Phonon - 6.3- problem   Suresh A
• [QE-users] problem with QE NEB calculations   sahar mohammadi
  • [QE-users] problem with QE NEB calculations   Giuseppe Mattioli
• [QE-users] Gamma_only case not implemented CRASH   Lucas Dória
  • [QE-users] Gamma_only case not implemented CRASH   Lorenzo Paulatto
    • [QE-users] Gamma_only case not implemented CRASH   Lucas Dória
      • [QE-users] Gamma_only case not implemented CRASH   Paolo Giannozzi
      • [QE-users] Gamma_only case not implemented CRASH   Lucas Dória
      • [QE-users] Gamma_only case not implemented CRASH   Dr. Thomas Brumme
• [QE-users] A question about SCF cycles and BFGS steps during relaxation calculation   杜红波
• [QE-users] Electric field perpendicular to 2D materials   Ubaid Mohd
• [QE-users] How to transform the file obatained by wfck2r.x   杨斌
• [QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?   Christoph Wolf
  • [QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?   Paolo Giannozzi
    • [QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?   Guido Menichetti
      • [QE-users] restarting a noncolinear calculation LSDA potential: not possible with PAW?   BARRETEAU Cyrille
• [QE-users] Error in phonon calculation "forrtl: severe (174): SIGSEGV, segmentation fault occurred" with version 6.3   黄志硕
• [QE-users] Problem with ecutwfc, Error in routine ggen 1 (299008): too many g-vectors   Lucas Nicolás Lodeiro Moraga
  • [QE-users] Problem with ecutwfc, Error in routine ggen 1 (299008): too many g-vectors   Paolo Giannozzi
• [QE-users] vc-relax Convergence problem with 'TS' VdW correction   Hooman Yaghoobnejad Asl
  • [QE-users] vc-relax Convergence problem with 'TS' VdW correction   Nicola Marzari
    • [QE-users] vc-relax Convergence problem with 'TS' VdW correction   Paolo Giannozzi
      • [QE-users] vc-relax Convergence problem with 'TS' VdW correction   Paolo Giannozzi
• [QE-users] Electric Field   Ubaid Mohd
• [QE-users] Re2: Problem with ecutwfc, Error in routine ggen 1 (299008): too many g-vectors   Lucas Nicolás Lodeiro Moraga
  • [QE-users] Re2: Problem with ecutwfc, Error in routine ggen 1 (299008): too many g-vectors   Paolo Giannozzi
• [QE-users] PP of I from PSlib   Dr. K. C. Bhamu
  • [QE-users] PP of I from PSlib   Paolo Giannozzi
• [QE-users] unable to open the output file of vc relax inxcrysden while performing calculation for slab   Priyanka Makkar
• [QE-users] users Digest, Vol 135, Issue 13   Punit Kumar
• [QE-users] how to set the electron thermostat fnosee in CP molecular dynamics   Eduardo Menendez
  • [QE-users] how to set the electron thermostat fnosee in CP molecular dynamics   Paolo Giannozzi
• [QE-users] NEGF method in quantum espresso   sahar mohammadi
• [QE-users] Error in routine diropn (10): can't open a connected unit   Ismail Ibrahim
  • [QE-users] Error in routine diropn (10): can't open a connected unit   Paolo Giannozzi
• [QE-users] how to obtain random initial velocities with CP   Eduardo Menendez
  • [QE-users] how to obtain random initial velocities with CP   Paolo Giannozzi
    • [QE-users] how to obtain random initial velocities with CP   Giuseppe Mattioli
  • [QE-users] how to obtain random initial velocities with CP   Riccardo Bertossa
    • [QE-users] how to obtain random initial velocities with CP   Giuseppe Mattioli
  • [QE-users] how to obtain random initial velocities with CP   Eduardo Menendez
    • [QE-users] how to obtain random initial velocities with CP   Riccardo Bertossa
• [QE-users] QE+AMULET DMFT - anyone aware of good tutorials   Christoph Wolf
• [QE-users] Query regarding ph.x   Arkadeep Marik
• [QE-users] Consequence of incorrect setup of electron configuration.   Evgeny Permyakov
  • [QE-users] Consequence of incorrect setup of electron configuration.   Eduardo Menendez
  • [QE-users] Consequence of incorrect setup of electron configuration.   Evgeny Permyakov
• [QE-users] Charge distribution between two separate objects   Dan Gil
  • [QE-users] Charge distribution between two separate objects   Paolo Giannozzi
    • [QE-users] Charge distribution between two separate objects   Dan Gil
• [QE-users] negative phonon frequency when calculate lambda   Chao Lei
  • [QE-users] negative phonon frequency when calculate lambda   Lorenzo Paulatto
    • [QE-users] negative phonon frequency when calculate lambda   Chao Lei
      • [QE-users] negative phonon frequency when calculate lambda   Lorenzo Paulatto
      • [QE-users] negative phonon frequency when calculate lambda   Chao Lei
• [QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics   Nam Tran
  • [QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics   Nam Tran
    • [QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics   Paolo Giannozzi
  • [QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics   Riccardo Bertossa
    • [QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics   Nam Tran
• [QE-users] How to relax Fe(110) surface   Gui Wei
  • [QE-users] How to relax Fe(110) surface   Christoph Wolf
• [QE-users] Re. QE Version   Ismail Ibrahim
  • [QE-users] Re. QE Version   Paolo Giannozzi
• [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast   arini kar
  • [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast   Paolo Giannozzi
    • [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast   Dr. K. C. Bhamu
  • [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast   arini kar
    • [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast   Paolo Giannozzi
  • [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast   arini kar
    • [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast   Paolo Giannozzi
      • [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast   Paolo Giannozzi
• [QE-users] Thermodynamic Study   Mohammadreza Hosseini
  • [QE-users] Thermodynamic Study   Bramha Pandey
  • [QE-users] Thermodynamic Study   Paolo Giannozzi
• [QE-users] Problems with DFT+U and spin-orbit coupling   Payal Chaudhary 5-Yr IDD Material Sci. & Tech.
  • [QE-users] Problems with DFT+U and spin-orbit coupling   Payal Chaudhary 5-Yr IDD Material Sci. & Tech.
• [QE-users] molecular dynamics   Sabike Ghasemi
  • [QE-users] molecular dynamics   Stefano Baroni
    • [QE-users] molecular dynamics   Sabike Ghasemi
• [QE-users] GW calculation, wfreq segmentation fault ocurred   Lucas Nicolás Lodeiro Moraga
• [QE-users] Unit for the output of average.x   Dingfu Shao
  • [QE-users] Unit for the output of average.x   Giovanni Cantele
  • [QE-users] Unit for the output of average.x   Paolo Giannozzi
  • [QE-users] Unit for the output of average.x   Dingfu Shao
    • [QE-users] Unit for the output of average.x   Giovanni Cantele
  • [QE-users] Unit for the output of average.x   Dingfu Shao
• [QE-users] Reg : pw.x is unable to read current Pseudopotential files   Arkadeep Marik
  • [QE-users] Reg : pw.x is unable to read current Pseudopotential files   Pietro Delugas
  • [QE-users] Reg : pw.x is unable to read current Pseudopotential files   Paolo Giannozzi
    • [QE-users] Reg : pw.x is unable to read current Pseudopotential files   Pietro Delugas
• [QE-users] Drawing the wave function   Meral Sharkas
• [QE-users] Problem with Graphene Band Structure   Kazem Zhour
• [QE-users] convergence for kpoints and ecuwfc   Sabike Ghasemi
• [QE-users] Minimum lattice parameter calculation for Manganese   Mashroor Nitol
  • [QE-users] [SUSPICIOUS MESSAGE] Re: Minimum lattice parameter calculation for Manganese   Giuseppe Mattioli
  • [QE-users] Minimum lattice parameter calculation for Manganese   Michael Mehl
• [QE-users] importexport_binary.x - Error in routine trimcheck (1):   Michele Re Fiorentin
  • [QE-users] importexport_binary.x - Error in routine trimcheck (1):   Paolo Giannozzi
    • [QE-users] importexport_binary.x - Error in routine trimcheck (1):   Paolo Giannozzi
      • [QE-users] importexport_binary.x - Error in routine trimcheck (1):   Michele Re Fiorentin
• [QE-users] A puzzle about the conflict between QE and vasp   杜红波
• [QE-users] Trouble reading Atomic Positions from CIF file   Aziz Fall
  • [QE-users] Trouble reading Atomic Positions from CIF file   Pietro Davide Delugas
• [QE-users] ab initio study of thermoelectric properties   Sohail Ahmad

Last message date: Wed Oct 31 15:49:49 CET 2018
Archived on: Wed Oct 31 15:48:42 CET 2018

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