December 2009 Archives by thread

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Starting: Tue Dec 1 01:04:01 CET 2009
Ending: Wed Dec 30 21:23:13 CET 2009
Messages: 219

• [Pw_forum] Calculation of Raman tensor/intensity for material with indirect band overlap   Brad Malone
• [Pw_forum] NRAPP not giving phonon frequencies   Bipul Rakshit
  • [Pw_forum] NRAPP not giving phonon frequencies   Lorenzo Paulatto
    • [Pw_forum] NRAPP not giving phonon frequencies   Bipul Rakshit
      • [Pw_forum] NRAPP not giving phonon frequencies   Lorenzo Paulatto
• [Pw_forum] short range potential   ali kazempour
  • [Pw_forum] short range potential   Lorenzo Paulatto
• [Pw_forum] Fw: short range potential   ali kazempour
• [Pw_forum] [Fwd: diagonalization failure (david, cg) for large numbers of bands]   Vivek Ranjan
  • [Pw_forum] [Fwd: diagonalization failure (david, cg) for large numbers of bands]   Stefano de Gironcoli
  • [Pw_forum] [Fwd: diagonalization failure (david, cg) for large numbers of bands]   Brad Malone
• [Pw_forum] How to do virtual crystal approximation for paw pesudopotential?   yuning wu
  • [Pw_forum] How to do virtual crystal approximation for paw pesudopotential?   Lorenzo Paulatto
• [Pw_forum] Born effective charge   mohaddeseh abbasnejad
  • [Pw_forum] Born effective charge   Stefano Baroni
    • [Pw_forum] Born effective charge   mohaddeseh abbasnejad
      • [Pw_forum] Born effective charge   Eyvaz Isaev
      • [Pw_forum] Born effective charge   Dal Corso Andrea
      • [Pw_forum] Born effective charge   mohaddeseh abbasnejad
      • [Pw_forum] Born effective charge   Dal Corso Andrea
      • [Pw_forum] Born effective charge   mohaddeseh abbasnejad
• [Pw_forum] Partial temperatures   Jiri Houska
  • [Pw_forum] Partial temperatures   Antonio Tilocca
• [Pw_forum] dipole-dipole contribution in hyperfine calculation   Jones Tsz-Kai Wan
• [Pw_forum] question about constrained magnetization   Cyrille Barreteau
  • [Pw_forum] question about constrained magnetization   Gabriele Sclauzero
    • [Pw_forum] question about constrained magnetization   Cyrille Barreteau
      • [Pw_forum] question about constrained magnetization   Gabriele Sclauzero
      • [Pw_forum] question about constrained magnetization   Cyrille Barreteau
      • [Pw_forum] question about constrained magnetization   Gabriele Sclauzero
• [Pw_forum] NC PP without GIPAW reconstruction part   Gregor Mali
  • [Pw_forum] output of g_tensor in GIPAW   Gregor Mali
    • [Pw_forum] output of g_tensor in GIPAW   Davide Ceresoli
• [Pw_forum] DFT+U: input for resp_mat.f90   Masoud Aryanpour
  • [Pw_forum] DFT+U: input for resp_mat.f90   Gabriele Sclauzero
    • [Pw_forum] DFT+U: input for resp_mat.f90   Matteo Cococcioni
• [Pw_forum] one more question about energy conservation   vega lew
• [Pw_forum] surface energy convergence for thin films   mohnish pandey
  • [Pw_forum] surface energy convergence for thin films   Gabriele Sclauzero
• [Pw_forum] short range coulomb interaction   ali kazempour
• [Pw_forum] confusion regarding parameter "press" and "press_conv_thr" in vc-relax calculation   mohnish pandey
  • [Pw_forum] confusion regarding parameter "press" and "press_conv_thr" in vc-relax calculation   Stefano de Gironcoli
• [Pw_forum] PDOS   Olga Sedelnikova
  • [Pw_forum] PDOS   Gabriele Sclauzero
    • [Pw_forum] PDOS   isaac motochi
• [Pw_forum] how to specify initial ion velocities in pw.x   German Samolyuk
  • [Pw_forum] [Fwd: diagonalization failure (david, cg) for large numbers of bands]   josepht at chips.ncsu.edu
  • [Pw_forum] how to specify initial ion velocities in pw.x   Paolo Giannozzi
    • [Pw_forum] how to specify initial ion velocities in pw.x   German Samolyuk
      • [Pw_forum] how to specify initial ion velocities in pw.x   Paolo Giannozzi
      • [Pw_forum] how to specify initial ion velocities in pw.x   German Samolyuk
• [Pw_forum] from bfgs : error #   mohnish pandey
  • [Pw_forum] from bfgs : error #   Paolo Giannozzi
• [Pw_forum] Is there a large difference between vc-relax calculation using "damp", "damp-w" and "bfgs", "bfgs" algorithm   mohnish pandey
  • [Pw_forum] Is there a large difference between vc-relax calculation using "damp", "damp-w" and "bfgs", "bfgs" algorithm   Stefano Baroni
  • [Pw_forum] Is there a large difference between vc-relax calculation using "damp", "damp-w" and "bfgs", "bfgs" algorithm   Paolo Giannozzi
• [Pw_forum] Pw_forum Digest, Vol 29, Issue 69   Q.J.Wang
  • [Pw_forum] Pw_forum Digest, Vol 29, Issue 69   Stefano Baroni
    • [Pw_forum] sorting phonon bands based on symmetry/eigenvectors   Derek Stewart
      • [Pw_forum] sorting phonon bands based on symmetry/eigenvectors   Miguel Martínez
      • [Pw_forum] sorting phonon bands based on symmetry/eigenvectors   Derek Stewart
      • [Pw_forum] sorting phonon bands based on symmetry/eigenvectors   Stefano Baroni
      • [Pw_forum] sorting phonon bands based on symmetry/eigenvectors   Derek Stewart
• [Pw_forum] about relax in electric field   Q.J.Wang
• [Pw_forum] forces_bp_efield.f90   Q.J.Wang
  • [Pw_forum] forces_bp_efield.f90   Q.J.Wang
  • [Pw_forum] forces_bp_efield.f90   Q.J.Wang
  • [Pw_forum] forces_bp_efield.f90   Q.J.Wang
  • [Pw_forum] forces_bp_efield.f90   Q.J.Wang
    • [Pw_forum] forces_bp_efield.f90   Stefano Baroni
      • [Pw_forum] forces_bp_efield.f90   Lorenzo Paulatto
• [Pw_forum] US or PAW pseudopotentials and Raman spectra   damien
  • [Pw_forum] US or PAW pseudopotentials and Raman spectra   Paolo Giannozzi
• [Pw_forum] Fixing position of the atoms during the relaxation of the cell   Pavel B Sorokin
  • [Pw_forum] Fixing position of the atoms during the relaxation of the cell   Gabriele Sclauzero
    • [Pw_forum] Fixing position of the atoms during the relaxation of the cell   Pavel B Sorokin
      • [Pw_forum] Fixing position of the atoms during the relaxation of the cell   Lorenzo Paulatto
  • [Pw_forum] Fixing position of the atoms during the relaxation of the cell   Davide Ceresoli
    • [Pw_forum] Fixing position of the atoms during the relaxation of the cell   Pavel B Sorokin
• [Pw_forum] Pw_forum Digest, Vol 30, Issue 15   Q.J.Wang
• [Pw_forum] Pw_forum Digest, Vol 30, Issue 16   Q.J.Wang
  • [Pw_forum] Pw_forum Digest, Vol 30, Issue 16   Lorenzo Paulatto
• [Pw_forum] problem while running parallel version of espresso-4.1.1   Bipul Rakshit
  • [Pw_forum] problem while running parallel version of espresso-4.1.1   Lorenzo Paulatto
• [Pw_forum] nondegenerate electrons in DFT.   Jiayu Dai
  • [Pw_forum] nondegenerate electrons in DFT.   Nicola Marzari
  • [Pw_forum] nondegenerate electrons in DFT.   Jiayu Dai
• [Pw_forum] hyperfine calculation   Jones Tsz-Kai Wan
  • [Pw_forum] hyperfine calculation   Davide Ceresoli
    • [Pw_forum] hyperfine calculation   Jones Tsz-Kai Wan
  • [Pw_forum] hyperfine calculation   Gregor Mali
    • [Pw_forum] GIPAW and spin-density maps   Gregor Mali
      • [Pw_forum] GIPAW and spin-density maps   Paolo Giannozzi
      • [Pw_forum] GIPAW and spin-density maps   Gregor Mali
    • [Pw_forum] hyperfine calculation   Jones Tsz-Kai Wan
• [Pw_forum] compilation error   Shane Taylor
  • [Pw_forum] compilation error   Paolo Giannozzi
  • [Pw_forum] compilation error   James J Ramsey
• [Pw_forum] simulated STM image   Madhura Marathe
  • [Pw_forum] simulated STM image   Paolo Giannozzi
    • [Pw_forum] simulated STM image   Madhura Marathe
• [Pw_forum] Preference of impurity   Padmaja Patnaik
• [Pw_forum] How to calculate a, c/a of BaTiO3 in perrovskite structure   mtt physics
  • [Pw_forum] How to calculate a, c/a of BaTiO3 in perrovskite structure   Lorenzo Paulatto
• [Pw_forum] Problems computing Cholesky decomposition   fedai inanir
  • [Pw_forum] Problems computing Cholesky decomposition   Gabriele Sclauzero
• [Pw_forum] electron-phonon and nspin=2   Andrea Floris
  • [Pw_forum] electron-phonon and nspin=2   Paolo Giannozzi
• [Pw_forum] How to Download GWW   yukihiro_okuno at fujifilm.co.jp
  • [Pw_forum] How to Download GWW   Gabriele Sclauzero
• [Pw_forum] problem of q2r.in   Xiang-Feng Zhou
  • [Pw_forum] problem of q2r.in   Eyvaz Isaev
• [Pw_forum] graphene on BN calculation   mohamed sabri majdoub
  • [Pw_forum] graphene on BN calculation   Lorenzo Paulatto
    • [Pw_forum] graphene on BN calculation   mohamed sabri majdoub
  • [Pw_forum] graphene on BN calculation   Davide Ceresoli
    • [Pw_forum] graphene on BN calculation   mohamed sabri majdoub
      • [Pw_forum] graphene on BN calculation   Davide Ceresoli
      • [Pw_forum] graphene on BN calculation   Davide Ceresoli
      • [Pw_forum] graphene on BN calculation   mohamed sabri majdoub
      • [Pw_forum] graphene on BN calculation   mohamed sabri majdoub
      • [Pw_forum] graphene on BN calculation   Davide Ceresoli
      • [Pw_forum] graphene on BN calculation   mohamed sabri majdoub
• [Pw_forum] Saw tooth potential details   mohamed sabri majdoub
  • [Pw_forum] Saw tooth potential details   TuanAnh Pham
• [Pw_forum] zn normconserving with 3s and 3p   ali kazempour
• [Pw_forum] Fwd: different symmetry when using equivalent representation   Jess Kondor
  • [Pw_forum] Fwd: different symmetry when using equivalent representation   Lorenzo Paulatto
    • [Pw_forum] Fwd: different symmetry when using equivalent representation   Jess Kondor
      • [Pw_forum] Fwd: different symmetry when using equivalent representation   Paolo Giannozzi
      • [Pw_forum] Fwd: different symmetry when using equivalent representation   Jess Kondor
      • [Pw_forum] Fwd: different symmetry when using equivalent representation   Paolo Giannozzi
      • [Pw_forum] Fwd: different symmetry when using equivalent representation   Paolo Giannozzi
• [Pw_forum] Calculating number of bands   Shaptrishi Sharma
  • [Pw_forum] Calculating number of bands   Lorenzo Paulatto
• [Pw_forum] exit status=139   Iris Theofilou
  • [Pw_forum] exit status=139   Iris Theofilou
    • [Pw_forum] exit status=139   Iris Theofilou
      • [Pw_forum] exit status=139   Paolo Giannozzi
    • [Pw_forum] exit status=139   Iris Theofilou
      • [Pw_forum] exit status=139   Paolo Giannozzi
  • [Pw_forum] exit status=139   Lorenzo Paulatto
• [Pw_forum] A question about force constants calculation of Graphene nano ribbon   Zhen Huang
  • [Pw_forum] A question about force constants calculation of Graphene nano ribbon   Eyvaz Isaev
• [Pw_forum] calculating eigenenergy of single atom using QE   Dimpy Sharma
  • [Pw_forum] calculating eigenenergy of single atom using QE   lan haiping
• [Pw_forum] Ph.x and force constants calculation questions.   Zhen Huang
  • [Pw_forum] Ph.x and force constants calculation questions.   Eyvaz Isaev
• [Pw_forum] total all-electron energy   E.M.
  • [Pw_forum] total all-electron energy   Lorenzo Paulatto
• [Pw_forum] inqure about the theory of infrared spectrum calculation   xu yuehua
  • [Pw_forum] inqure about the theory of infrared spectrum calculation   lfhuang
    • [Pw_forum] inqure about the theory of infrared spectrum calculation   xu yuehua
      • [Pw_forum] inqure about the theory of infrared spectrum calculation   Paolo Giannozzi
      • [Pw_forum] inqure about the theory of infrared spectrum calculation   xu yuehua
• [Pw_forum] equilibrium volume   mohaddeseh abbasnejad
  • [Pw_forum] equilibrium volume   Gabriele Sclauzero
• [Pw_forum] Ti Pseudopotential   rostam golesorkhtabar
• [Pw_forum] too few bands or 'charge is wrong   Dimpy Sharma
  • [Pw_forum] too few bands or 'charge is wrong   Eyvaz Isaev
• [Pw_forum] program for converting pwscf output file to crystal maker format   mohnish pandey
• [Pw_forum] adsorption calculations with spin-polarization   vega lew
• [Pw_forum] (no subject)   yuning wu
  • [Pw_forum] (no subject)   Gabriele Sclauzero
  • [Pw_forum] (no subject)   Paolo Giannozzi
• [Pw_forum] EXX compile   ali kazempour
  • [Pw_forum] EXX compile   Paolo Giannozzi
    • [Pw_forum] EXX compile   ali kazempour
      • [Pw_forum] EXX compile   ali kazempour
      • [Pw_forum] EXX compile   Paolo Giannozzi
• [Pw_forum] Shifting Fermi energy for Fermi surface calculations   Nicki Frank Hinsche
  • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   Giuseppe Mattioli
  • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   dekura at cmp.sanken.osaka-u.ac.jp
  • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   Paolo Giannozzi
  • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   Eyvaz Isaev
  • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   Nicki Frank Hinsche
    • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   Paolo Giannozzi
    • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   dekura at cmp.sanken.osaka-u.ac.jp
  • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   Nicki Frank Hinsche
    • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   Paolo Giannozzi
      • [Pw_forum] Shifting Fermi energy for Fermi surface calculations and X-mas   Eyvaz Isaev
  • [Pw_forum] Shifting Fermi energy for Fermi surface calculations   Nicki Frank Hinsche
• [Pw_forum] Graphene on BN : unable to reach convergence   mohamed sabri majdoub
  • [Pw_forum] Graphene on BN : unable to reach convergence   Jess Kondor
    • [Pw_forum] Graphene on BN : unable to reach convergence   mohamed sabri majdoub
      • [Pw_forum] Graphene on BN : unable to reach convergence   Gabriele Sclauzero
      • [Pw_forum] Graphene on BN : unable to reach convergence   Paolo Giannozzi
• [Pw_forum] pbe0 problem   ali kazempour
  • [Pw_forum] pbe0 problem   ali kazempour
  • [Pw_forum] pbe0 problem   ali kazempour
  • [Pw_forum] pbe0 problem   Claudio Antonio Perottoni
• [Pw_forum] epsilon.x   Olga Sedelnikova
• [Pw_forum] problem in the local inversion.   Jiayu Dai
  • [Pw_forum] problem in the local inversion.   Paolo Giannozzi
  • [Pw_forum] problem in the local inversion.   Jiayu Dai
    • [Pw_forum] problem in the local inversion.   josepht at chips.ncsu.edu
• [Pw_forum] too many bands are not converging   Dimpy Sharma
• [Pw_forum] grid shift   Fan Yang
  • [Pw_forum] grid shift   Paolo Giannozzi
  • [Pw_forum] grid shift   dekura at cmp.sanken.osaka-u.ac.jp
• [Pw_forum] greetings   Stefano Baroni
  • [Pw_forum] greetings   meisam aghtar
  • [Pw_forum] greetings   mohnish pandey
• [Pw_forum] problem with saw like potential calculation on Graphene BN system   mohamed sabri majdoub
• [Pw_forum] problem in making monoclinic supercell   mohnish pandey
  • [Pw_forum] problem in making monoclinic supercell   dekura at cmp.sanken.osaka-u.ac.jp
  • [Pw_forum] problem in making monoclinic supercell   Yoshioka
    • [Pw_forum] problem in making monoclinic supercell   mohnish pandey
• [Pw_forum] Calculation is crashing without any error message   Dimpy Sharma
• [Pw_forum] greetintgs   Cristian Degli Esposti Boschi
• [Pw_forum] NEB convergence problem, how to clean up extrapolation files?   Liangliang HUANG
  • [Pw_forum] NEB convergence problem, how to clean up extrapolation files?   vega lew
• [Pw_forum] about fermi level   Q.J.Wang
  • [Pw_forum] about fermi level   xirainbow
  • [Pw_forum] about fermi level   Haruhiko Dekura
  • [Pw_forum] about fermi level   Q.J.Wang
• [Pw_forum] selection in XcrysDen   Bertrand SITAMTZE
• [Pw_forum] A question about force constants calculation output   Zhen Huang
• [Pw_forum] question about matdyn.x   mohaddeseh abbasnejad

Last message date: Wed Dec 30 21:23:13 CET 2009
Archived on: Wed Feb 28 11:05:36 CET 2018

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