November 2018 Archives by thread

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Starting: Thu Nov 1 08:08:10 CET 2018
Ending: Fri Nov 30 19:15:15 CET 2018
Messages: 153

• [QE-users] Understanding density of states (DOS) for open shell systems in water splitting reactions   Krishna Chaitanya
• [QE-users] Error in routine read_namelists (5010):, reading namelist system   Maxim Arsentev
  • [QE-users] Error in routine read_namelists (5010):, reading namelist system   Thomas Brumme
    • [QE-users] Error in routine read_namelists (5010):, reading namelist system   Thomas Brumme
      • [QE-users] Error in routine read_namelists (5010):, reading namelist system   Thomas Brumme
      • [QE-users] Error in routine read_namelists (5010):, reading namelist system   Andrea Dal Corso
      • [QE-users] Environ-Crash   Fariba Nazari
      • [QE-users] [EXT] Environ-Crash   Andreussi, Oliviero
• [QE-users] Loewdin charges problem   Gui Wei
  • [QE-users] Loewdin charges problem   Giuseppe Mattioli
• [QE-users] Environ Bands Not Converging   Lance Kavalsky
  • [QE-users] [EXT] Environ Bands Not Converging   Andreussi, Oliviero
    • [QE-users] [EXT] Environ Bands Not Converging   Lance Kavalsky
      • [QE-users] [EXT] Environ Bands Not Converging   Francesco Nattino
      • [QE-users] [EXT] Environ Bands Not Converging   Lance Kavalsky
• [QE-users] Graphene component is missing in band structure calculations of BN-graphene bilayer   jibiaoli
• [QE-users] Incompatible iflag/output_format when running pp.x calculation using QE v6.1.0   Pacome NGUIMEYA
• [QE-users] Trouble reading Atomic Positions from CIF file   Aziz Fall
  • [QE-users] Trouble reading Atomic Positions from CIF file   Tone Kokalj
    • [QE-users] Trouble reading Atomic Positions from CIF file   Aziz Fall
• [QE-users] users Digest, Vol 136, Issue 3   Christoph Wolf
• [QE-users] convergence problem with non-colinear Fe impurity calculation   Christoph Wolf
• [QE-users] DFT-D3 in QE6.3   LEUNG Clarence
  • [QE-users] DFT-D3 in QE6.3   Paolo Giannozzi
    • [QE-users] 答复: DFT-D3 in QE6.3   LEUNG Clarence
      • [QE-users] 答复: DFT-D3 in QE6.3   Paolo Giannozzi
      • [QE-users] 答复: DFT-D3 in QE6.3   Paolo Giannozzi
      • [QE-users] 答复: 答复: DFT-D3 in QE6.3   LEUNG Clarence
      • [QE-users] 答复: 答复: DFT-D3 in QE6.3   Paolo Giannozzi
• [QE-users] DFPT of thin metal layer: convergence has not been achieved   Christoph Wolf
  • [QE-users] DFPT of thin metal layer: convergence has not been achieved   Stefano Baroni
  • [QE-users] DFPT of thin metal layer: convergence has not been achieved   Christoph Wolf
    • [QE-users] DFPT of thin metal layer: convergence has not been achieved   Stefano Baroni
    • [QE-users] DFPT of thin metal layer: convergence has not been achieved   Oleksandr Motornyi
  • [QE-users] DFPT of thin metal layer: convergence has not been achieved   Christoph Wolf
    • [QE-users] DFPT of thin metal layer: convergence has not been achieved   Duc-Long Nguyen
  • [QE-users] DFPT of thin metal layer: convergence has not been achieved   Christoph Wolf
• [QE-users] Problems generating copper XANES   Anders Hutcheson
• [QE-users] Fw:A problem about casino2upf.x   18877202195
• [QE-users] Hartree potential plot as a function of vacuum size   Pedram Abbasi
• [QE-users] Error in routine cdiaghg (7040): S matrix not positive definite   Fujun LIU
  • [QE-users] Error in routine cdiaghg (7040): S matrix not positive definite   Lorenzo Paulatto
• [QE-users] Error in reading wfc files in ph.x and projwfc.x   Changpeng Lin
  • [QE-users] Error in reading wfc files in ph.x and projwfc.x   Paolo Giannozzi
    • [QE-users] Error in reading wfc files in ph.x and projwfc.x   Changpeng Lin
      • [QE-users] Error in reading wfc files in ph.x and projwfc.x   Paolo Giannozzi
• [QE-users] An error encounter in runing pw4gww.x for molecule CF4   陈曦
• [QE-users] Fwd: [Pw_forum] how to collect dvscf files?   Noé Mascello
  • [QE-users] Fwd: [Pw_forum] how to collect dvscf files?   Noé Mascello
• [QE-users] Projected band structure   Ubaid Mohd
  • [QE-users] Projected band structure   Oleksandr Motornyi
• [QE-users] Relax approaches   pmoreira at ifi.unicamp.br
  • [QE-users] Relax approaches   Paolo Giannozzi
• [QE-users] no_overlap=.false. and lsym=.false. with PAW pseudopotentials in bands.x   Barun Ghosh
• [QE-users] Hard PSP for Bismuth with ld1.x   Vahid Askarpour
  • [QE-users] Hard PSP for Bismuth with ld1.x   Lorenzo Paulatto
• [QE-users] Mismatching in Absorption coefficient value   Sudha Priyanka
• [QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast   arini kar
• [QE-users] initial coefficients   Uwe Schneider
  • [QE-users] initial coefficients   Paolo Giannozzi
• [QE-users] Wannier orthogonalization failed on k-point....   Elio Physics
  • [QE-users] Wannier orthogonalization failed on k-point....   Dmitry Korotin
• [QE-users] Optical branches are not continuous at gamma point in phonon dispersion   Changpeng Lin
  • [QE-users] Optical branches are not continuous at gamma point in phonon dispersion   Changpeng Lin
    • [QE-users] Optical branches are not continuous at gamma point in phonon dispersion   Lorenzo Paulatto
      • [QE-users] Optical branches are not continuous at gamma point in phonon dispersion   Marzari Nicola
      • [QE-users] Optical branches are not continuous at gamma point in phonon dispersion   Changpeng Lin
  • [QE-users] Optical branches are not continuous at gamma point in phonon dispersion   Paolo Giannozzi
• [QE-users] Environ NEB trying to destroy a non allocated object   Lance Kavalsky
  • [QE-users] Environ NEB trying to destroy a non allocated object   Francesco Nattino
    • [QE-users] Environ NEB trying to destroy a non allocated object   Lance Kavalsky
      • [QE-users] Environ NEB trying to destroy a non allocated object   Francesco Nattino
      • [QE-users] Environ NEB trying to destroy a non allocated object   Lance Kavalsky
• [QE-users] Re DFPT of thin metal layer: convergence has not been achieved   Christoph Wolf
  • [QE-users] Re DFPT of thin metal layer: convergence has not been achieved   Nicola Marzari
• [QE-users] dipfield   Asad Mahmood
  • [QE-users] dipfield   Asad Mahmood
  • [QE-users] dipfield   Thomas Brumme
    • [QE-users] dipfield   Thomas Brumme
      • [QE-users] dipfield   Asad Mahmood
      • [QE-users] dipfield   Dr. Thomas Brumme
• [QE-users] Wannier Orthogonalization fails on k-point...   Elio Physics
• [QE-users] Cu2Se   Sohail Ahmad
• [QE-users] alpha Mn   Mashroor Nitol
• [QE-users] Help: How to optimise lattice c parameter in scf calculation   Chan, Edmund
  • [QE-users] Help: How to optimise lattice c parameter in scf calculation   Yun Wang
    • [QE-users] Help: How to optimise lattice c parameter in scf calculation   Pietro Delugas
• [QE-users] dipole moment   Sabike Ghasemi
  • [QE-users] Fwd: dipole moment   Sabike Ghasemi
  • [QE-users] dipole moment   Ari P Seitsonen
    • [QE-users] dipole moment   Sabike Ghasemi
• [QE-users] how to get data.save for yambo code using qe-6.3   foudil zaabar
  • [QE-users] how to get data.save for yambo code using qe-6.3   Manu Hegde
    • [QE-users] how to get data.save for yambo code using qe-6.3   foudil zaabar
      • [QE-users] how to get data.save for yambo code using qe-6.3   Pietro Delugas
• [QE-users] Electric field in PW.in   LEUNG Clarence
• [QE-users] Problem when running pw.x relax calculation on supercomputer   Chan, Edmund
  • [QE-users] Problem when running pw.x relax calculation on supercomputer   Paolo Giannozzi
    • [QE-users] 答复: Problem when running pw.x relax calculation on supercomputer   Zhou Jianqiang
• [QE-users] ibrav number check   Chan, Edmund
  • [QE-users] ibrav number check   Giovanni Cantele
    • [QE-users] ibrav number check   Yunzhe Wang
• [QE-users] ultrasoft vs NC pseudopotentials for ionic conductivity   Maxim Arsentev
  • [QE-users] ultrasoft vs NC pseudopotentials for ionic conductivity   Lorenzo Paulatto
    • [QE-users] pw or cp? - structure optimization   pmoreira at ifi.unicamp.br
• [QE-users] an error while installing quantum espresso   foudil zaabar
  • [QE-users] an error while installing quantum espresso   Yunzhe Wang
• [QE-users] Electronic configuration of Rb PAW pseudopotential   Daniela Kartoon
• [QE-users] q2r error: q not allowed in phonon dispersion calculations   jibiaoli
• [QE-users] Problem using SCAN calculating energy of atomic oxygen   Filippo Savazzi
  • [QE-users] Problem using SCAN calculating energy of atomic oxygen   Giuseppe Mattioli
    • [QE-users] Problem using SCAN calculating energy of atomic oxygen   Filippo Savazzi
      • [QE-users] Problem using SCAN calculating energy of atomic oxygen   Holzwarth, Natalie
      • [QE-users] Problem using SCAN calculating energy of atomic oxygen   Paolo Giannozzi
      • [QE-users] Problem using SCAN calculating energy of atomic oxygen   Filippo Savazzi
• [QE-users] DFPT of thin metal layer: convergence has not been achieved (solved)   Christoph Wolf
• [QE-users] cRPA - how to get Hubbard U and Hund's J   Christoph Wolf
  • [QE-users] cRPA - how to get Hubbard U and Hund's J   Cococcioni Matteo
• [QE-users] Time Evolution   John McFarland
  • [QE-users] Time Evolution   Lorenzo Paulatto
• [QE-users] Generate trajectory file from MD in PW.x   LEUNG Clarence
• [QE-users] Unit Cell goes larger and larger in variable cell geometry optimization   jibiaoli
  • [QE-users] Unit Cell goes larger and larger in variable cell geometry optimization   Zakaria Azdad
  • [QE-users] Unit Cell goes larger and larger in variable cell geometry optimization   Cococcioni Matteo
• [QE-users] How to describe the covalent interactions   Gui Wei
  • [QE-users] How to describe the covalent interactions   Premkumar Thirumalaisamy
• [QE-users] Can QE calculate the exchange energy and correlation energy separately?   Gui Wei
• [QE-users] Keep the symmetry during a calculation   Lorenzo Paulatto
  • [QE-users] Keep the symmetry during a calculation   Isaiah Moses
    • [QE-users] Keep the symmetry during a calculation   Lorenzo Paulatto
      • [QE-users] Keep the symmetry during a calculation   Isaiah Moses
      • [QE-users] Keep the symmetry during a calculation   Isaiah Moses
      • [QE-users] Keep the symmetry during a calculation   Lorenzo Paulatto
      • [QE-users] Keep the symmetry during a calculation   Isaiah Moses
      • [QE-users] Keep the symmetry during a calculation   Lorenzo Paulatto
      • [QE-users] Keep the symmetry during a calculation   Isaiah Moses
      • [QE-users] Keep the symmetry during a calculation   Lorenzo Paulatto
• [QE-users] PANNA prerelease: volunteers wanted   Emine Kucukbenli
  • [QE-users] PANNA prerelease: volunteers wanted   Emine Kucukbenli
• [QE-users] How to decide value of TDDFPT variables   犬飼　学
• [QE-users] Relax with electric field cannot converge   LEUNG Clarence
  • [QE-users] Relax with electric field cannot converge   Christoph Wolf
• [QE-users] phonons with vdW functional   Aleksandra Oranskaia
  • [QE-users] phonons with vdW functional   Aleksandra Oranskaia
• [QE-users] Fortran runtime error in q2r   Fabrizio Cossu
• [QE-users] Units of tr2_ph and |ddv_scf]^2   Noé Mascello
• [QE-users] Wrong in the result of energy band   xiaoqiqu97 at gmail.com
  • [QE-users] Wrong in the result of energy band   xiaoqiqu97
• [QE-users] Unit of conv_thr   LEUNG Clarence
  • [QE-users] Unit of conv_thr   Isaiah Moses
    • [QE-users] 答复: Unit of conv_thr   LEUNG Clarence
• [QE-users] Wrong in energy band   xiaoqiqu97 at gmail.com
• [QE-users] Adsorption of Cations and Anions on Metal-organic frameworks (MOF)   Mohamed Safy

Last message date: Fri Nov 30 19:15:15 CET 2018
Archived on: Fri Nov 30 19:15:37 CET 2018

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