June 2013 Archives by thread

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Starting: Sat Jun 1 03:32:04 CEST 2013
Ending: Sun Jun 30 23:37:55 CEST 2013
Messages: 258

• [Pw_forum] reusing wfc/charge density for nscf calculation with different total charge   Alexey Akimov
  • [Pw_forum] reusing wfc/charge density for nscf calculation with different total charge   Giuseppe Mattioli
    • [Pw_forum] reusing wfc/charge density for nscf calculation with different total charge   Alexey Akimov
• [Pw_forum] A few questions about MD simulations   Paolo Giannozzi
  • [Pw_forum] A few questions about MD simulations   Mike Marchywka
    • [Pw_forum] A few questions about MD simulations   Paolo Giannozzi
  • [Pw_forum] A few questions about MD simulations   Robert Hembree
    • [Pw_forum] A few questions about MD simulations   Paolo Giannozzi
  • [Pw_forum] A few questions about MD simulations   Axel Kohlmeyer
    • [Pw_forum] A few questions about MD simulations   Mike Marchywka
• [Pw_forum] neb.x with v5.0.2   paolo paoli100
  • [Pw_forum] neb.x with v5.0.2   Paolo Giannozzi
    • [Pw_forum] Ionic relaxation with BFGS   feng.zimin at ireq.ca
      • [Pw_forum] Ionic relaxation with BFGS   Paolo Giannozzi
  • [Pw_forum] neb.x with v5.0.2   paolo paoli100
    • [Pw_forum] neb.x with v5.0.2   Paolo Giannozzi
    • [Pw_forum] neb.x with v5.0.2   Gabriele Sclauzero
  • [Pw_forum] neb.x with v5.0.2   paolo paoli100
• [Pw_forum] phonon calculation   Banafshe Noori
  • [Pw_forum] phonon calculation   xirainbow
  • [Pw_forum] phonon calculation   Banafshe Noori
    • [Pw_forum] phonon calculation   xirainbow
  • [Pw_forum] phonon calculation   Banafshe Noori
• [Pw_forum] Regarding criteria for choosing values   sharma.krishnaswaroop at gmail.com
• [Pw_forum] (no subject)   samad zare
  • [Pw_forum] (no subject)   mohnish pandey
  • [Pw_forum] (no subject)   HuDa
    • [Pw_forum] (no subject)   Axel Kohlmeyer
  • [Pw_forum] (no subject)   shiva mokhavat
    • [Pw_forum] (no subject)   Axel Kohlmeyer
• [Pw_forum] Paramagnetic system computation   Евгений Пермяков
• [Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy   Dongsheng Zhang
  • [Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy   mohnish pandey
  • [Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy   Dongsheng Zhang
  • [Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy   Dongsheng Zhang
• [Pw_forum] Lowdin Charges   Sakhrawi Taoufek
  • [Pw_forum] Lowdin Charges   Giuseppe Mattioli
    • [Pw_forum] Lowdin Charges   Sakhrawi Taoufek
      • [Pw_forum] Lowdin Charges   Giuseppe Mattioli
      • [Pw_forum] Lowdin Charges   Sakhrawi Taoufek
      • [Pw_forum] Lowdin Charges   Giuseppe Mattioli
      • [Pw_forum] Lowdin Charges   Sakhrawi Taoufek
• [Pw_forum] parallel compilation   Mahmoud Hammouri
  • [Pw_forum] parallel compilation   Robert Hembree
  • [Pw_forum] parallel compilation   Paolo Giannozzi
  • [Pw_forum] parallel compilation   Surender
• [Pw_forum] SCF doesn't converge in charged supercell   Franco Bonafé
  • [Pw_forum] SCF doesn't converge in charged supercell   feng.zimin at ireq.ca
    • [Pw_forum] SCF doesn't converge in charged supercell   Franco Bonafé
      • [Pw_forum] SCF doesn't converge in charged supercell   feng.zimin at ireq.ca
• [Pw_forum] atomic making a pp for chromium   Ben Palmer
  • [Pw_forum] atomic making a pp for chromium   Giuseppe Mattioli
    • [Pw_forum] atomic making a pp for chromium   Ben Palmer
      • [Pw_forum] atomic making a pp for chromium   Giuseppe Mattioli
      • [Pw_forum] atomic making a pp for chromium   Ben Palmer
      • [Pw_forum] atomic making a pp for chromium   Giuseppe Mattioli
      • [Pw_forum] atomic making a pp for chromium   Ben Palmer
      • [Pw_forum] atomic making a pp for chromium   Paolo Giannozzi
• [Pw_forum] pwscf with spin magnetic moment and orbital magnetic moment   njudyp at sina.com
• [Pw_forum] example lsda.in doesn't work   Dongsheng Zhang
  • [Pw_forum] example lsda.in doesn't work   Paolo Giannozzi
  • [Pw_forum] example lsda.in doesn't work   Dongsheng Zhang
    • [Pw_forum] example lsda.in doesn't work   Dongsheng Zhang
  • [Pw_forum] example lsda.in doesn't work   Dongsheng Zhang
• [Pw_forum] Other Cr pseudopotential options   Derek Stewart
  • [Pw_forum] Other Cr pseudopotential options   Ben Palmer
    • [Pw_forum] RE : Other Cr pseudopotential options   BARRETEAU Cyrille
      • [Pw_forum] RE : Other Cr pseudopotential options   Ben Palmer
• [Pw_forum] Real displacements from the complex eigenvectors   A F
  • [Pw_forum] Real displacements from the complex eigenvectors   xirainbow
    • [Pw_forum] Real displacements from the complex eigenvectors   Alexandr Fonari
• [Pw_forum] QE-GPU "configure" question   Christopher O'Grady
  • [Pw_forum] QE-GPU "configure" question   Paolo Giannozzi
• [Pw_forum] vc-relax   zafar rasheed
  • [Pw_forum] vc-relax   Chan-Woo Lee
  • [Pw_forum] vc-relax   xirainbow
• [Pw_forum] Noncolin vs Nspin=1 for Chromium   Ben Palmer
  • [Pw_forum] RE : Noncolin vs Nspin=1 for Chromium   BARRETEAU Cyrille
    • [Pw_forum] RE : Noncolin vs Nspin=1 for Chromium   Ben Palmer
• [Pw_forum] Other ways to estimate the energy of 16 atom supercell   Yantao Wu
• [Pw_forum] 2D fermi-surface   njudyp at sina.com
• [Pw_forum] edft   Anik Shrivastava
• [Pw_forum] band structure, can't I use hybrid functional?   Davide Tiana
  • [Pw_forum] band structure, can't I use hybrid functional?   xirainbow
  • [Pw_forum] band structure, can't I use hybrid functional?   Davide Tiana
    • [Pw_forum] band structure, can't I use hybrid functional?   xirainbow
• [Pw_forum] CECAM tutorial announcement   Davide Ceresoli
• [Pw_forum] FW: K-points   ramzi alaya
  • [Pw_forum] FW: K-points   Pietro Bonfa'
• [Pw_forum] write access problem during MPI run on the server   Denis Davydov
  • [Pw_forum] write access problem during MPI run on the server   Paolo Giannozzi
• [Pw_forum] odd energy behavior for H/LiF   Gisela Bocan
• [Pw_forum] Succeeded in geometry optimisation but failed in band calc.   Hongze Xia
  • [Pw_forum] Succeeded in geometry optimisation but failed in band calc.   Paolo Giannozzi
• [Pw_forum] noncolin   zahra vatankhah
  • [Pw_forum] noncolin   Paolo Giannozzi
• [Pw_forum] Magnetization in the Adsorption of Molecular O2   Vic Bermudez
  • [Pw_forum] Magnetization in the Adsorption of Molecular O2   Giuseppe Mattioli
    • [Pw_forum] Calculation of hyperfine magnetic field   Jair C. C. Freitas
  • [Pw_forum] Magnetization in the Adsorption of Molecular O2   Paolo Giannozzi
• [Pw_forum] wavefunction normalization   pari shok
  • [Pw_forum] wavefunction normalization   Hongze Xia
    • [Pw_forum] wavefunction normalization   Hongze Xia
    • [Pw_forum] wavefunction normalization   Paolo Giannozzi
  • [Pw_forum] wavefunction normalization   Duy Le
• [Pw_forum] Parallelization   vijaya subramanian
  • [Pw_forum] Parallelization   Duy Le
    • [Pw_forum] Parallelization   vijaya subramanian
  • [Pw_forum] Parallelization   Paolo Giannozzi
    • [Pw_forum] Parallelization   vijaya subramanian
• [Pw_forum] Problem with Matdyn.x   Hongze Xia
  • [Pw_forum] Problem with Matdyn.x   Paolo Giannozzi
    • [Pw_forum] Problem with Matdyn.x   Hongze Xia
  • [Pw_forum] Problem with Matdyn.x   Lorenzo Paulatto
• [Pw_forum] About XC   Mohsen Modaresi
  • [Pw_forum] About XC   Paolo Giannozzi
• [Pw_forum] fermi energy shift for different kmesh   Yue-Wen Fang
  • [Pw_forum] fermi energy shift for different kmesh   Giovanni Cantele
• [Pw_forum] nb less than the number of proc   xiaochuan Ge
• [Pw_forum] problems with charged systems + hybrid functionals   DELLACA' Valentina (CRF)
• [Pw_forum] Problems with pwscf at FERMI (CINECA)   Pietro Bonfa'
  • [Pw_forum] Problems with pwscf at FERMI (CINECA)   Paolo Giannozzi
    • [Pw_forum] Problems with pwscf at FERMI (CINECA)   Pietro Bonfa'
      • [Pw_forum] Problems with pwscf at FERMI (CINECA)   Paolo Giannozzi
      • [Pw_forum] Problems with pwscf at FERMI (CINECA)   Paolo Giannozzi
      • [Pw_forum] Problems with pwscf at FERMI (CINECA)   Pietro Bonfa'
• [Pw_forum] unable to compile gipaw   Abhishek Banerjee
  • [Pw_forum] unable to compile gipaw   Yong Xue
  • [Pw_forum] unable to compile gipaw   Paolo Giannozzi
• [Pw_forum] Problem with turbo_spectrum   Michael Foster
  • [Pw_forum] Problem with turbo_spectrum   Marci
    • [Pw_forum] Problem with turbo_spectrum   foster362 at gmail.com
• [Pw_forum] electron-phonon at q=0   Burak Himmetoglu
  • [Pw_forum] electron-phonon at q=0   Paolo Giannozzi
• [Pw_forum] change of crystal symmetry during vc-relax calculations with pressure   saqib javed
  • [Pw_forum] change of crystal symmetry during vc-relax calculations with pressure   Paolo Giannozzi
    • [Pw_forum] change of crystal symmetry during vc-relax calculations with pressure   saqib javed
      • [Pw_forum] change of crystal symmetry during vc-relax calculations with pressure   Paolo Giannozzi
      • [Pw_forum] change of crystal symmetry during vc-relax calculations with pressure   saqib javed
      • [Pw_forum] change of crystal symmetry during vc-relax calculations with pressure   mohnish pandey
      • [Pw_forum] change of crystal symmetry during vc-relax calculations with pressure   saqib javed
      • [Pw_forum] change of crystal symmetry during vc-relax calculations with pressure   Paolo Giannozzi
• [Pw_forum] CNT unit cell vectors   Mahmoud Hammouri
  • [Pw_forum] CNT unit cell vectors   xirainbow
  • [Pw_forum] CNT unit cell vectors   Mahmoud Hammouri
    • [Pw_forum] CNT unit cell vectors   xirainbow
• [Pw_forum] graphene with Li input problem   yelena
  • [Pw_forum] graphene with Li input problem   Paolo Giannozzi
    • [Pw_forum] graphene with Li input problem   Mike Marchywka
      • [Pw_forum] graphene with Li input problem   Paolo Giannozzi
      • [Pw_forum] graphene with Li input problem   Axel Kohlmeyer
      • [Pw_forum] graphene with Li input problem   Mike Marchywka
      • [Pw_forum] graphene with Li input problem   Axel Kohlmeyer
      • [Pw_forum] graphene with Li input problem   Mike Marchywka
• [Pw_forum] Raman result wrong, intensity at 0.0 cm-1 is   Yong Xue
  • [Pw_forum] Fwd: Raman result wrong, intensity at 0.0 cm-1 is   Yong Xue
    • [Pw_forum] Fwd: Raman result wrong, intensity at 0.0 cm-1 is   xirainbow
• [Pw_forum] meta-gga implemented only for all-electron case   Nguyen Chuong
  • [Pw_forum] meta-gga implemented only for all-electron case   Nguyen Chuong
  • [Pw_forum] meta-gga implemented only for all-electron case   Paolo Giannozzi
• [Pw_forum] phonon dispersion   farouk boutaiba
  • [Pw_forum] phonon dispersion   Axel Kohlmeyer
• [Pw_forum] STM code questions   David Pullman
  • [Pw_forum] STM code questions   Paolo Giannozzi
• [Pw_forum] neb problem   Maedeh Zahedifar
• [Pw_forum] Info regarding pseudo potential generation   mayank gupta
• [Pw_forum] hybrid band structure calculation   Davide Tiana
  • [Pw_forum] hybrid band structure calculation   Paolo Giannozzi
  • [Pw_forum] hybrid band structure calculation   Davide Tiana
    • [Pw_forum] hybrid band structure calculation   Paolo Giannozzi
  • [Pw_forum] hybrid band structure calculation   Davide Tiana
• [Pw_forum] K_points   raha khalili
  • [Pw_forum] K_points   Giuseppe Mattioli
    • [Pw_forum] K_points   raha khalili
• [Pw_forum] scf vs relax   Mahmoud Hammouri
  • [Pw_forum] scf vs relax   Axel Kohlmeyer
  • [Pw_forum] scf vs relax   Yantao Wu
• [Pw_forum] How can I get more than one projetions for an all electron KS wave function calculation   Barmparis, Georgios D.
  • [Pw_forum] How can I get more than one projetions for an all electron KS wave function calculation   Paolo Giannozzi
  • [Pw_forum] How can I get more than one projetions for an all electron KS wave function calculation   Barmparis, Georgios D.
    • [Pw_forum] How can I get more than one projetions for an all electron KS wave function calculation   Barmparis, Georgios D.
• [Pw_forum] A strange problem in phonon calculation   Wei-Bing Zhang
  • [Pw_forum] A strange problem in phonon calculation   Paolo Giannozzi
    • [Pw_forum] A strange problem in phonon calculation   Duy Le
      • [Pw_forum] A strange problem in phonon calculation   Wei-Bing Zhang
      • [Pw_forum] A strange problem in phonon calculation   Wei-Bing Zhang
      • [Pw_forum] A strange problem in phonon calculation   Wei-Bing Zhang
• [Pw_forum] Format of Dynamical Matrix   Mohsen Modaresi
  • [Pw_forum] Format of Dynamical Matrix   Paolo Giannozzi
• [Pw_forum] What does total energy contain?   Yantao Wu
  • [Pw_forum] What does total energy contain?   xirainbow
    • [Pw_forum] What does total energy contain?   Yantao Wu
      • [Pw_forum] What does total energy contain?   Axel Kohlmeyer
      • [Pw_forum] What does total energy contain?   xirainbow
• [Pw_forum] Binding energy of an interface   Tram Bui
  • [Pw_forum] Binding energy of an interface   mohnish pandey
• [Pw_forum] total charge   Kamaraj M
  • [Pw_forum] total charge   Giuseppe Mattioli
• [Pw_forum] QMC/PWSCF announcements   Mike Towler
• [Pw_forum] hello   Ha, Tran Van
• [Pw_forum] ElaStic is Available   Rostam Golesorkhtabar
• [Pw_forum] Mn doped ZnS in high spin configuration   Bruno Camino
  • [Pw_forum] Mn doped ZnS in high spin configuration   Duy Le
• [Pw_forum] Reg: starting_magnetization   Peram sreenivasa reddy
  • [Pw_forum] Reg: starting_magnetization   Axel Kohlmeyer
    • [Pw_forum] Reg: starting_magnetization   Peram sreenivasa reddy
      • [Pw_forum] Reg: starting_magnetization   Axel Kohlmeyer
  • [Pw_forum] Reg: starting_magnetization   Duy Le
• [Pw_forum] imaginary phonon frequency for different degauss   Miao Gao
  • [Pw_forum] imaginary phonon frequency for different degauss   Duy Le
• [Pw_forum] Free energy and entropy   Alex Sham
  • [Pw_forum] Free energy and entropy   Axel Kohlmeyer
• [Pw_forum] ..   Yongsheng Zhang
  • [Pw_forum] ..   Yongsheng Zhang
• [Pw_forum] conversion .xml   farouk boutaiba
• [Pw_forum] disentanglement in Wannier90   Hanghui Chen
  • [Pw_forum] disentanglement in Wannier90   Nicola Marzari
• [Pw_forum] a question about the adsorption of 3d atoms on a surface with spin -polarized calculations   sufyan
  • [Pw_forum] a question about the adsorption of 3d atoms on a surface with spin -polarized calculations   Lorenzo Paulatto
    • [Pw_forum] a question about the adsorption of 3d atoms on a surface with spin -polarized calculations   sufyan
• [Pw_forum] scf calculation stops after 'Starting wfc are 476 atomic wfcs' without other informaiton   Yong Xue
• [Pw_forum] Floating point exception   Mansoureh Pashangpour
  • [Pw_forum] Floating point exception   Lorenzo Paulatto
• [Pw_forum] Intermediate restart   Simone Marocchi
  • [Pw_forum] Intermediate restart   Duy Le
    • [Pw_forum] Intermediate restart   simone marocchi
      • [Pw_forum] Intermediate restart   Giuseppe Mattioli
  • [Pw_forum] Intermediate restart   Paolo Giannozzi
• [Pw_forum] increasing the parameter npk   eitan eidelstein
  • [Pw_forum] increasing the parameter npk   Lorenzo Paulatto
• [Pw_forum] HgTe   sara barati
  • [Pw_forum] HgTe   Lorenzo Paulatto
  • [Pw_forum] HgTe   Pascal BOULET
  • [Pw_forum] HgTe   Kucukbenli Emine
    • [Pw_forum] HgTe   Lorenzo Paulatto
      • [Pw_forum] HgTe   Nicola Marzari
• [Pw_forum] scf exit without error messag   Sakhrawi Taoufek
  • [Pw_forum] scf exit without error messag   Giuseppe Mattioli
    • [Pw_forum] scf exit without error messag   Hadi Arefi
• [Pw_forum] pw.x: start MD with defined velocity   Steve Schmerler
  • [Pw_forum] pw.x: start MD with defined velocity   Steve Schmerler
• [Pw_forum] Magnetic Field   Farzad Shirazian
  • [Pw_forum] Magnetic Field   xirainbow
    • [Pw_forum] Magnetic Field   J. D. Burton
  • [Pw_forum] Magnetic Field   Farzad Shirazian
• [Pw_forum] Periodicity   Yantao Wu
  • [Pw_forum] Periodicity   Axel Kohlmeyer
    • [Pw_forum] Periodicity   Yantao Wu
      • [Pw_forum] Periodicity   Axel Kohlmeyer
      • [Pw_forum] Periodicity   Mike Marchywka
• [Pw_forum] Phonon calculations with QE > 5.0.2   Latévi Max LAWSON DAKU
  • [Pw_forum] Phonon calculations with QE > 5.0.2   Latévi Max LAWSON DAKU
• [Pw_forum] asr ="one-dim'   REI.BOND
• [Pw_forum] plotting of the wfn with phases   Davide Tiana
  • [Pw_forum] plotting of the wfn with phases   Duy Le
• [Pw_forum] one-dimensional material : phonon dispersion   REI.BOND
• [Pw_forum] Hi all   Muthu V
• [Pw_forum] Inquires   Mahmoud Hammouri

Last message date: Sun Jun 30 23:37:55 CEST 2013
Archived on: Wed Feb 28 11:11:01 CET 2018

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