July 2010 Archives by thread

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Starting: Thu Jul 1 00:03:37 CEST 2010
Ending: Sat Jul 31 11:20:31 CEST 2010
Messages: 278

• [Pw_forum] electron-phonon coupling and pseudopotential choice   Eyvaz Isaev
  • [Pw_forum] How to set nbnd value for berry phase calculations?   Lim Chiang Huay, Freda
  • [Pw_forum] How to set nbnd value for berry phase calculations?   Paolo Giannozzi
  • [Pw_forum] How to set nbnd value for berry phase calculations?   Gabriele Sclauzero
• [Pw_forum] ultrasoft Cs pseudopotential   Nicola Marzari
  • [Pw_forum] ultrasoft Cs pseudopotential   Suza W
    • [Pw_forum] ultrasoft Cs pseudopotential   Nicola Marzari
      • [Pw_forum] ultrasoft Cs pseudopotential   Miguel Martínez
  • [Pw_forum] Hubbard U in the version 4.2   hanghui chen
    • [Pw_forum] Hubbard U in the version 4.2   Gabriele Sclauzero
      • [Pw_forum] Hubbard U in the version 4.2   Paolo Giannozzi
      • [Pw_forum] Hubbard U in the version 4.2   Gabriele Sclauzero
  • [Pw_forum] optimizing cell parameters and choosing k-points of graphite   Masoud Nahali
    • [Pw_forum] about the variable-cell MD   Artem R. Khabibullin
• [Pw_forum] Question on last line of XSpectra input file   Cristian Degli Esposti Boschi
• [Pw_forum] plumed for ESPRESSO-4.2 available   marsamos at democritos.it
  • [Pw_forum] plumed for ESPRESSO-4.2 available   Zhong-Li Liu
    • [Pw_forum] plumed for ESPRESSO-4.2 available   Stefano Baroni
  • [Pw_forum] plumed for ESPRESSO-4.2 available   Huiqun Zhou
    • [Pw_forum] plumed for ESPRESSO-4.2 available   Stefano Baroni
    • [Pw_forum] plumed for ESPRESSO-4.2 available   marsamos at democritos.it
• [Pw_forum] LDA+U character   ali kazempour
  • [Pw_forum] LDA+U character   Matteo Cococcioni
    • [Pw_forum] LDA+U character   ali kazempour
      • [Pw_forum] LDA+U character   Matteo Cococcioni
• [Pw_forum] Problem in DOS results   Padmaja Patnaik
  • [Pw_forum] Problem in DOS results   Gabriele Sclauzero
• [Pw_forum] Total magnetization and local magnetic moment   Padmaja Patnaik
  • [Pw_forum] Total magnetization and local magnetic moment   Gabriele Sclauzero
• [Pw_forum] GW   Q.J.Wang
  • [Pw_forum] GW   Stefano Baroni
  • [Pw_forum] graphite surface optimizing problem   Masoud Nahali
• [Pw_forum] About GWW   shudong wang
• [Pw_forum] Problem in DOS results   Padmaja Patnaik
  • [Pw_forum] Problem in DOS results   Gabriele Sclauzero
    • [Pw_forum] How to control the convergence of hybrid functional calculations   Wei-Bing Zhang
      • [Pw_forum] How to control the convergence of hybrid functional calculations   Giuseppe Mattioli
• [Pw_forum] Total magnetization and local magnetic moment   Padmaja Patnaik
  • [Pw_forum] Total magnetization and local magnetic moment   Gabriele Sclauzero
  • [Pw_forum] How to control the convergence of hybrid functional calculations   Wei-Bing Zhang
    • [Pw_forum] How to control the convergence of hybrid functional calculations   Paolo Giannozzi
  • [Pw_forum] problem with nbnd   vicky singh
• [Pw_forum] How to control the convergence of hybrid functional calculations   Wei-Bing Zhang
  • [Pw_forum] Is the Graphite surface flate?   Masoud Nahali
    • [Pw_forum] Is the Graphite surface flate?   Giuseppe Mattioli
    • [Pw_forum] Is the Graphite surface flate?   Gabriele Sclauzero
      • [Pw_forum] Is the Graphite surface flate?   Dal Corso Andrea
• [Pw_forum] Distributing phonon calculations to different machines   Huiqun Zhou
  • [Pw_forum] Distributing phonon calculations to different machines   Huiqun Zhou
    • [Pw_forum] Distributing phonon calculations to different machines   Dal Corso Andrea
    • [Pw_forum] Distributing phonon calculations todifferent machines   Huiqun Zhou
    • [Pw_forum] Distributing phonon calculations todifferent machines   Dal Corso Andrea
    • [Pw_forum] Distributing phonon calculations todifferent machines   Huiqun Zhou
    • [Pw_forum] Distributing phonon calculations todifferent machines   Dal Corso Andrea
    • [Pw_forum] Distributing phonon calculations todifferent machines   Huiqun Zhou
    • [Pw_forum] How to compute polarization in the (111) direction?   Lim Chiang Huay, Freda
    • [Pw_forum] How to compute polarization in the (111) direction?   Gabriele Sclauzero
• [Pw_forum] Total magnetization and local magnetic moment   Padmaja Patnaik
  • [Pw_forum] Total magnetization and local magnetic moment   Gabriele Sclauzero
  • [Pw_forum] Zone centre phonons in ZrO2 ?   sonu kumar
    • [Pw_forum] Zone centre phonons in ZrO2 ?   Paolo Giannozzi
  • [Pw_forum] GWW of bulk silicon   shudong wang
  • [Pw_forum] Is the Graphite surface flat ?   Masoud Nahali
    • [Pw_forum] Is the Graphite surface flat ?   Giuseppe Mattioli
    • [Pw_forum] Is the Graphite surface flat ?   Nicola Marzari
• [Pw_forum] Zone centre phonons in ZrO2 ?   sonu kumar
  • [Pw_forum] Zone centre phonons in ZrO2 ?   sonu kumar
• [Pw_forum] Um convite especial   Álvaro Santos Alves
• [Pw_forum] Cannot reproduce standard CO/Au(111) adsorption energy   Janesko, Benjamin
  • [Pw_forum] Cannot reproduce standard CO/Au(111) adsorption energy   Duy Le
• [Pw_forum] GW tutorial   hanghui chen
  • [Pw_forum] GW tutorial   Paolo Giannozzi
• [Pw_forum] Intel Compiler version needed in compiling qe 4.2   Huiqun Zhou
  • [Pw_forum] Intel Compiler version needed in compiling qe 4.2   Gabriele Sclauzero
  • [Pw_forum] Intel Compiler version needed in compiling qe 4.2   Huiqun Zhou
  • [Pw_forum] Intel Compiler version needed in compiling qe 4.2   Paolo Giannozzi
  • [Pw_forum] Intel Compiler version needed in compiling qe 4.2   Huiqun Zhou
• [Pw_forum] Doubt in DOS and PDOS   Padmaja Patnaik
  • [Pw_forum] Doubt in DOS and PDOS   Stefano de Gironcoli
• [Pw_forum] Cannot reproduce standard CO/Au(111)   Janesko, Benjamin
  • [Pw_forum] Cannot reproduce standard CO/Au(111)   Paolo Giannozzi
  • [Pw_forum] Nanoscale Device Modeling Research Positions   Rajan Pandey
  • [Pw_forum] Re : Is the Graphite surface flat ?   Masoud Nahali
• [Pw_forum] PAW   S. K. S.
  • [Pw_forum] PAW   Stefano de Gironcoli
    • [Pw_forum] PAW   S. K. S.
      • [Pw_forum] PAW   Stefano de Gironcoli
      • [Pw_forum] PAW   Paolo Giannozzi
• [Pw_forum] Postdoc position available at NANOTEC, Thailand   Y. Tantirungrotechai
  • [Pw_forum] SD PSP   Suza W
    • [Pw_forum] SD PSP   Paolo Giannozzi
    • [Pw_forum] vc-relax time and physical procedure   Masoud Nahali
  • [Pw_forum] Invitation to connect on LinkedIn   Timothy Teatro via LinkedIn
• [Pw_forum] Thank You : Re: Phonons with non-collinear magnetism ? (Dal Corso Andrea)   sonu kumar
• [Pw_forum] t and e states of Mn in GaAs   nand
  • [Pw_forum] t and e states of Mn in GaAs   Gabriele Sclauzero
  • [Pw_forum] Negative pressure during vc-relax   Elie Moujaes
    • [Pw_forum] Negative pressure during vc-relax   Paolo Giannozzi
      • [Pw_forum] Negative pressure during vc-relax   Paolo Giannozzi
      • [Pw_forum] Negative pressure during vc-relax   Elie Moujaes
• [Pw_forum] Initial velocities for MD run?   Norbert Nemec
  • [Pw_forum] Initial velocities for MD run?   Paolo Giannozzi
    • [Pw_forum] Initial velocities for MD run?   pastore at democritos.it
      • [Pw_forum] Initial velocities for MD run?   Paolo Giannozzi
      • [Pw_forum] Initial velocities for MD run?   Norbert Nemec
  • [Pw_forum] Initial velocities for MD run?   German Samolyuk
• [Pw_forum] source of error   josepht at chips.ncsu.edu
  • [Pw_forum] vc-relax time   Masoud Nahali
    • [Pw_forum] vc-relax time   Gabriele Sclauzero
    • [Pw_forum] GGA+U   S. K. S.
    • [Pw_forum] GGA+U   Gabriele Sclauzero
    • [Pw_forum] GGA+U   Gabriele Sclauzero
    • [Pw_forum] GGA+U   Gabriele Sclauzero
    • [Pw_forum] GGA+U   Matteo Cococcioni
    • [Pw_forum] GGA+U   Paolo Giannozzi
    • [Pw_forum] GGA+U   S. K. S.
    • [Pw_forum] GGA+U   Matteo Cococcioni
    • [Pw_forum] GGA+U   Matteo Cococcioni
    • [Pw_forum] GGA+U   Giuseppe Mattioli
    • [Pw_forum] Relaxation with Spin-Orbit Coupling   Julen Ibanez Azpiroz
    • [Pw_forum] Relaxation with Spin-Orbit Coupling   Dal Corso Andrea
    • [Pw_forum] Relaxation with Spin-Orbit Coupling   Julen Ibanez Azpiroz
    • [Pw_forum] Relaxation with Spin-Orbit Coupling   Dal Corso Andrea
    • [Pw_forum] Relaxation with Spin-Orbit Coupling   Julen Ibanez Azpiroz
• [Pw_forum] Initial velocities for MD run? (Norbert Nemec)   jiayudai
  • [Pw_forum] Initial velocities for MD run? (Norbert Nemec)   Davide Ceresoli
    • [Pw_forum] Initial velocities for MD run? (Norbert Nemec)   Norbert Nemec
• [Pw_forum] Calculation Crashes by running at different processors fort he same system.   Dimpy Sharma
  • [Pw_forum] Calculation Crashes by running at different processors fort he same system.   Paolo Giannozzi
  • [Pw_forum] vc-relax time   Masoud Nahali
    • [Pw_forum] vc-relax time   Gabriele Sclauzero
    • [Pw_forum] vc-relax time   Masoud Nahali
• [Pw_forum] DFPT+U   kazempoor at ph.iut.ac.ir
  • [Pw_forum] DFPT+U   Paolo Giannozzi
    • [Pw_forum] starting_magnetization   hanghui chen
      • [Pw_forum] starting_magnetization   Paolo Giannozzi
• [Pw_forum] Me gustaría seguir en contacto contigo en Facebook   Lucas Fernández Seivane
• [Pw_forum] constraints: planar and torsion angles   Norbert Nemec
  • [Pw_forum] constraints: planar and torsion angles   Paolo Giannozzi
    • [Pw_forum] constraints: planar and torsion angles   Stefano Baroni
  • [Pw_forum] phonon calculations   HaoPan
    • [Pw_forum] afsaneh daemi wants to chat   afsaneh daemi
• [Pw_forum] Question about vc-relax   "Alejandro Rébola"
  • [Pw_forum] Question about vc-relax   Hande Ustunel
  • [Pw_forum] DFPT+U   Andrea Floris
    • [Pw_forum] DFPT+U   S. K. S.
    • [Pw_forum] vc-relax and dt   Masoud Nahali
    • [Pw_forum] vc-relax and dt   Gabriele Sclauzero
    • [Pw_forum] vc-relax and dt   Stefano de Gironcoli
• [Pw_forum] vc-relax and dt   Masoud Nahali
  • [Pw_forum] about U value determination in DFT+U calculation   jia chen
    • [Pw_forum] about U value determination in DFT+U calculation   Gabriele Sclauzero
• [Pw_forum] GW for large systems   Gianluca Giovannetti
  • [Pw_forum] GW for large systems   marsamos at democritos.it
  • [Pw_forum] c_bands: 4 eigenvalues not converged   Masoud Nahali
    • [Pw_forum] c_bands: 4 eigenvalues not converged   Paolo Giannozzi
    • [Pw_forum] c_bands: 4 eigenvalues not converged   Paolo Giannozzi
• [Pw_forum] c_bands: 4 eigenvalues not converged   Masoud Nahali
• [Pw_forum] pseudopotential rare earths   Gianluca Giovannetti
  • [Pw_forum] c_bands: eigenvalues not converged ina bilayer graphene calculations with an electric field   Elie Moujaes
    • [Pw_forum] c_bands: eigenvalues not converged ina bilayer graphene calculations with an electric field   Eyvaz Isaev
      • [Pw_forum] c_bands: eigenvalues not converged ina bilayer graphene calculations with an electric field   Elie Moujaes
      • [Pw_forum] c_bands: eigenvalues not converged ina bilayer graphene calculations with an electric field   Paolo Giannozzi
  • [Pw_forum] about U value determination in DFT+U calculation   jia chen
    • [Pw_forum] about U value determination in DFT+U calculation   Gabriele Sclauzero
      • [Pw_forum] about U value determination in DFT+U calculation   Gabriele Sclauzero
• [Pw_forum] Two-electric fields method for Raman spectroscopy   Luz Padro
  • [Pw_forum] Fwd: Two-electric fields method for Raman spectroscopy   Luz Padro
• [Pw_forum] Hardware configuration for QE   Vit
  • [Pw_forum] how does the quantum espresso scale with increasing the number of nodes.   vicky singh
  • [Pw_forum] how does the quantum espresso scale with increasing the number of nodes.   vicky singh
    • [Pw_forum] how does the quantum espresso scale with increasing the number of nodes.   Paolo Giannozzi
      • [Pw_forum] how does the quantum espresso scale with increasing the number of nodes.   vicky singh
      • [Pw_forum] how does the quantum espresso scale with increasingthe number of nodes.   Huiqun Zhou
      • [Pw_forum] how does the quantum espresso scale with increasing the number of nodes.   Gabriele Sclauzero
• [Pw_forum] Predicting the cpu time usage for bigger system withour doing the simulation   Dimpy Sharma
  • [Pw_forum] Predicting the cpu time usage for bigger system withour doing the simulation   Michael Sullivan
• [Pw_forum] strange behavior of npool + nscf output   Daniel Forrer
  • [Pw_forum] strange behavior of npool + nscf output   Gabriele Sclauzero
  • [Pw_forum] strange behavior of npool + nscf output   Daniel Forrer
  • [Pw_forum] strange behavior of npool + nscf output   Gabriele Sclauzero
• [Pw_forum] Si bandgap using hybrid functionals   Janam
  • [Pw_forum] Si bandgap using hybrid functionals   Gabriele Sclauzero
    • [Pw_forum] Pw_forum Digest, Vol 37, Issue 46 : Re: Predicting the cpu time usage for bigger system withour doing the simulation   psavita at crlindia.com
      • [Pw_forum] Predicting the cpu time usage for bigger system withour doing the simulation   Michael Sullivan
    • [Pw_forum] Predicting the cpu time usage for bigger system withour doing the simulation   psavita at crlindia.com
• [Pw_forum] Sym.Ops   Masoud Nahali
  • [Pw_forum] Sym.Ops   Gabriele Sclauzero
• [Pw_forum] Postprocessing code for MSD   Bertrand SITAMTZE
  • [Pw_forum] ph.x faiedlbecause of the diagonalization   HaoPan
• [Pw_forum] band structure of graphene-size effect of unit cell   loc duong ding
  • [Pw_forum] band structure of graphene-size effect of unit cell   xirainbow
    • [Pw_forum] band structure of graphene-size effect of unit cell   Gabriele Sclauzero
    • [Pw_forum] band structure of graphene-size effect of unit cell   mohsen modaresi
• [Pw_forum] how can I plot phonon dispersion and the a2F(omega) vs. omega function curve?   wangwei
  • [Pw_forum] how can I plot phonon dispersion and the a2F(omega) vs. omega function curve?   Haruhiko Dekura
  • [Pw_forum] how can I plot phonon dispersion and the a2F(omega) vs. omega function curve?   Haruhiko Dekura
  • [Pw_forum] how can I plot phonon dispersion and the a2F(omega) vs. omega function curve?   Eyvaz Isaev
• [Pw_forum] different k point in scf and nscf   Amene Nouri
  • [Pw_forum] different k point in scf and nscf   xirainbow
• [Pw_forum] How to integrate a particular PDOS column   nand
  • [Pw_forum] How to integrate a particular PDOS column   Haruhiko Dekura
  • [Pw_forum] How to integrate a particular PDOS column   Gabriele Sclauzero
  • [Pw_forum] How to integrate a particular PDOS column   Haruhiko Dekura
  • [Pw_forum] How to integrate a particular PDOS column   Haruhiko Dekura
• [Pw_forum] Is restart of phonon calculations reliable?   sonu kumar
  • [Pw_forum] Is restart of phonon calculations reliable?   Bipul Rakshit
• [Pw_forum] How to integrate a particular PDOS column   nand
• [Pw_forum] about U value determination in DFT+U calculation   jia chen
  • [Pw_forum] about U value determination in DFT+U calculation   Gabriele Sclauzero
• [Pw_forum] Slab calculation in pwscf   Guda Karthik
  • [Pw_forum] Slab calculation in pwscf   mohnish pandey
• [Pw_forum] different k point in scf and nscf   Amene Nouri
  • [Pw_forum] different k point in scf and nscf   xirainbow
    • [Pw_forum] different k point in scf and nscf   Stefano Baroni
• [Pw_forum] TDDFT   shudong wang
  • [Pw_forum] TDDFT   Stefano Baroni
• [Pw_forum] starting_magnetization problem   Weyl Fang
  • [Pw_forum] starting_magnetization problem   Huiqun Zhou
  • [Pw_forum] starting_magnetization problem   Gabriele Sclauzero
• [Pw_forum] (no subject)   Wang Di
• [Pw_forum] starting_magnetization problem   Weyl Fang
• [Pw_forum] Is there a tutorial for generating a PAW pseudopotential   Haowei Peng
  • [Pw_forum] Is there a tutorial for generating a PAW pseudopotential   giannozz at democritos.it
• [Pw_forum] EXX error   Amene Nouri
  • [Pw_forum] EXX error   marsamos at democritos.it
• [Pw_forum] Hand's on Workshop annoucement: nanoexcite2010   marsamos at democritos.it
• [Pw_forum] occupancies of atomic orbitals   Gianluca Giovannetti
  • [Pw_forum] occupancies of atomic orbitals   Matteo Cococcioni
• [Pw_forum] anybody know how to calculate the properties of a unit in melting or in solution?   Wang Di
  • [Pw_forum] problem with vc-relax   Olga Sedelnikova
    • [Pw_forum] problem with vc-relax   Sanjeev Kumar Gupta
    • [Pw_forum] problem with vc-relax   Eyvaz Isaev
      • [Pw_forum] problem with vc-relax   Phillip Nyawere
• [Pw_forum] Units of Raman Tensor   S. Sanchez
  • [Pw_forum] Units of Raman Tensor   giannozz at democritos.it
• [Pw_forum] How to find the charge density corresponding to AE and Pseudo states in atomic code?   sonu kumar
  • [Pw_forum] problem with vc-relax   Olga Sedelnikova
  • [Pw_forum] Ni.pbe-sp-mt_gipaw.UPF   Merlin Meheut
    • [Pw_forum] Ni.pbe-sp-mt_gipaw.UPF   Ari P Seitsonen
      • [Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two oxidation states?   Merlin Meheut
      • [Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two oxidation states?   giannozz at democritos.it
• [Pw_forum] GWW with occupied states only   ali kazempour
  • [Pw_forum] GWW with occupied states only   Stefano Baroni
• [Pw_forum] problem with vc-relax   Masoud Nahali
  • [Pw_forum] Fourier interpolation   HaoPan
    • [Pw_forum] Fourier interpolation   Stefano Baroni
    • [Pw_forum] Fourier interpolation   giannozz at democritos.it
• [Pw_forum] problem with vc-relax   Olga Sedelnikova
• [Pw_forum] My Research   bayo mus
  • [Pw_forum] My Research   Eyvaz Isaev
• [Pw_forum] EXX error   Amene Nouri
  • [Pw_forum] EXX error   giannozz at democritos.it
• [Pw_forum] input for d3.x   Martin Andersson
  • [Pw_forum] input for d3.x   giannozz at democritos.it
    • [Pw_forum] input for d3.x   Stefano Baroni
• [Pw_forum] Temperature and Pressure control in FPMD simulation   Lily Anh
  • [Pw_forum] Temperature and Pressure control in FPMD simulation   giannozz at democritos.it
  • [Pw_forum] Full relativistic pseudopotential for Fe (Iron)   Juan Manuel Lopez
    • [Pw_forum] Full relativistic pseudopotential for Fe (Iron)   Juan Manuel Lopez
• [Pw_forum] Pseudopotential for Europium   Payam Norouzzadeh
  • [Pw_forum] Fourier interpolation   HaoPan
    • [Pw_forum] Fourier interpolation   Eyvaz Isaev
  • [Pw_forum] Fourier interpolation   HaoPan
  • [Pw_forum] calculation for antiferromagnetic MnO   mohnish pandey
    • [Pw_forum] calculation for antiferromagnetic MnO   Matteo Cococcioni
      • [Pw_forum] calculation for antiferromagnetic MnO   mohnish pandey
• [Pw_forum] Acknowledgment to this forum   vega lew
  • [Pw_forum] Acknowledgment to this forum   Stefano Baroni
  • [Pw_forum] Acknowledgment to this forum   vega lew
  • [Pw_forum] STOP ERROR reading file header   Elie Moujaes
    • [Pw_forum] STOP ERROR reading file header   Eyvaz Isaev
      • [Pw_forum] STOP ERROR reading file header   Elie Moujaes
• [Pw_forum] error in running examples   Padmaja Patnaik
  • [Pw_forum] error in running examples   Eyvaz Isaev
• [Pw_forum] Raman Spectrum using CP.X   S. Sanchez
• [Pw_forum] Fourier interpolation   sonu kumar
  • [Pw_forum] Fourier interpolation   Eyvaz Isaev

Last message date: Sat Jul 31 11:20:31 CEST 2010
Archived on: Sat Jul 31 11:20:37 CEST 2010

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