February 2015 Archives by thread

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Starting: Sun Feb 1 04:56:07 CET 2015
Ending: Sat Feb 28 20:21:33 CET 2015
Messages: 196

• [Pw_forum] (no subject)   pan chang
  • [Pw_forum] (no subject)   saad sarwar
• [Pw_forum] transition state using NEB   Ravi Kiran
  • [Pw_forum] transition state using NEB   Giuseppe Mattioli
• [Pw_forum] Raman intensity with or without ASR   Antoine JAY
  • [Pw_forum] Raman intensity with or without ASR   Paolo Giannozzi
  • [Pw_forum] Raman intensity with or without ASR   Antoine JAY
• [Pw_forum] [Pw-forum] Cygwin - Make pw Error   hossein daneshpajooh
  • [Pw_forum] [Pw-forum] Cygwin - Make pw Error   Paolo Giannozzi
    • [Pw_forum] [Pw-forum] Cygwin - Make pw Error   hossein daneshpajooh
      • [Pw_forum] [Pw-forum] Cygwin - Make pw Error   Axel Kohlmeyer
      • [Pw_forum] [Pw-forum] Cygwin - Make pw Error   Paolo Giannozzi
      • [Pw_forum] Cygwin - Make pw Error   Pascal Boulet
• [Pw_forum] Making Doc for PW   Reza Behjatmanesh-Ardakani
  • [Pw_forum] Making Doc for PW   Axel Kohlmeyer
    • [Pw_forum] Making Doc for PW   Reza Behjatmanesh-Ardakani
      • [Pw_forum] Making Doc for PW   Tone Kokalj
  • [Pw_forum] Making Doc for PW   Tone Kokalj
    • [Pw_forum] Making Doc for PW   Reza Behjatmanesh-Ardakani
      • [Pw_forum] Making Doc for PW   Tone Kokalj
      • [Pw_forum] Making Doc for PW   Reza Behjatmanesh-Ardakani
• [Pw_forum] Inconsistent U(Fe,oct) and U(Fe,tet) in Fe3O4   huangxu1706 at sina.com
  • [Pw_forum] Inconsistent U(Fe,oct) and U(Fe,tet) in Fe3O4   Matteo Cococcioni
• [Pw_forum] k-points for a periodic but large cell   manchugh at iitk.ac.in
• [Pw_forum] modeling open-shell molecules on metal surfaces   Sergi Vela
  • [Pw_forum] modeling open-shell molecules on metal surfaces   Guido Fratesi
  • [Pw_forum] modeling open-shell molecules on metal surfaces   Giuseppe Mattioli
    • [Pw_forum] modeling open-shell molecules on metal surfaces   Sergi Vela
      • [Pw_forum] modeling open-shell molecules on metal surfaces   xiaochuan Ge
      • [Pw_forum] modeling open-shell molecules on metal surfaces   Pu ZHANG
      • [Pw_forum] modeling open-shell molecules on metal surfaces   xiaochuan Ge
      • [Pw_forum] modeling open-shell molecules on metal surfaces   Sergi Vela
      • [Pw_forum] modeling open-shell molecules on metal surfaces   Sergi Vela
• [Pw_forum] Fully relativistic PAW PP for Ti   Vladislav Borisov
• [Pw_forum] modeling open-shell molecules on metal surface   Mutlu COLAKOGULLARI
• [Pw_forum] plotting a2F(w) and lambda (w)   Elio Physics
• [Pw_forum] Error in routine pw_readfile: error opening xml data file   Juliana Morbec
  • [Pw_forum] Error in routine pw_readfile: error opening xml data file   Paolo Giannozzi
    • [Pw_forum] Error in routine pw_readfile: error opening xml data file   Juliana Morbec
      • [Pw_forum] Error in routine pw_readfile: error opening xml data file   Paolo Giannozzi
      • [Pw_forum] new in QE   TIMOTHY UTO
      • [Pw_forum] new in QE   Giuseppe Mattioli
      • [Pw_forum] error in running silicon charge   TIMOTHY UTO
      • [Pw_forum] error in running silicon charge   Giovanni Cantele
      • [Pw_forum] why do we relax a system   TIMOTHY UTO
      • [Pw_forum] xcrysden problem   TIMOTHY UTO
      • [Pw_forum] xcrysden problem   Tone Kokalj
      • [Pw_forum] xcrysden problem   Giovanni Cantele
  • [Pw_forum] Error in routine pw_readfile: error opening xml data file   Paolo Giannozzi
• [Pw_forum] Crash on wf_collect in multi-pool spin-polarized calcs   Peter Scherpelz
  • [Pw_forum] Crash on wf_collect in multi-pool spin-polarized calcs   Paolo Giannozzi
    • [Pw_forum] Crash on wf_collect in multi-pool spin-polarized calcs   Peter Scherpelz
      • [Pw_forum] Crash on wf_collect in multi-pool spin-polarized calcs   Paolo Giannozzi
      • [Pw_forum] Crash on wf_collect in multi-pool spin-polarized calcs   Peter Scherpelz
• [Pw_forum] installation.   Jiban Kangsabanik
  • [Pw_forum] installation.   B D SAHOO
    • [Pw_forum] installation.   Jiban Kangsabanik
  • [Pw_forum] installation.   Filippo Spiga
    • [Pw_forum] installation.   Jiban Kangsabanik
• [Pw_forum] Build QE for Intel Phi native run   Filippo Spiga
  • [Pw_forum] Build QE for Intel Phi native run   Hideaki Kuraishi
    • [Pw_forum] Build QE for Intel Phi native run   Filippo Spiga
      • [Pw_forum] Build QE for Intel Phi native run   Hideaki Kuraishi
• [Pw_forum] pw 5.1.1 odd results in vc-relax   Carlo Nervi
  • [Pw_forum] pw 5.1.1 odd results in vc-relax   Paolo Giannozzi
    • [Pw_forum] pw 5.1.1 odd results in vc-relax   Carlo Nervi
      • [Pw_forum] pw 5.1.1 odd results in vc-relax   Giuseppe Mattioli
      • [Pw_forum] pw 5.1.1 odd results in vc-relax   Carlo Nervi
      • [Pw_forum] pw 5.1.1 odd results in vc-relax   Giuseppe Mattioli
      • [Pw_forum] pw 5.1.1 odd results in vc-relax   Carlo Nervi
      • [Pw_forum] pw 5.1.1 odd results in vc-relax   Alberto Otero de la Roza
• [Pw_forum] A small confusion regarding d-orbitals order in PDOS files   SRKC Sharma Yamijala
• [Pw_forum] Band Structure using Hybrid Functionals   Maou Tsun
  • [Pw_forum] Band Structure using Hybrid Functionals   Lorenzo Donà
    • [Pw_forum] Band Structure using Hybrid Functionals   Maou Tsun
      • [Pw_forum] Band Structure using Hybrid Functionals   Lorenzo Donà
      • [Pw_forum] Band Structure using Hybrid Functionals   Maou Tsun
      • [Pw_forum] Band Structure using Hybrid Functionals   Giuseppe Mattioli
• [Pw_forum] What is the exact criteria for scf convergence?   MKondrin
  • [Pw_forum] What is the exact criteria for scf convergence?   Emine Kucukbenli
    • [Pw_forum] What is the exact criteria for scf convergence?   MKondrin
• [Pw_forum] Manual control of convergence threshold   Kalaiarasu S
  • [Pw_forum] Manual control of convergence threshold   MKondrin
• [Pw_forum] Iron pseudopotential (NC, fully relativistic, with semicore states in valence)   Carsten Fortmann
• [Pw_forum] Using q2r.x - incorrect IFC symmetries   Navaneetha Krishnan
  • [Pw_forum] Using q2r.x - incorrect IFC symmetries   Navaneetha Krishnan
    • [Pw_forum] Using q2r.x - incorrect IFC symmetries   Navaneetha Krishnan
  • [Pw_forum] Using q2r.x - incorrect IFC symmetries   Paolo Giannozzi
    • [Pw_forum] Using q2r.x - incorrect IFC symmetries   Navaneetha Krishnan
      • [Pw_forum] Using q2r.x - incorrect IFC symmetries   Paolo Giannozzi
• [Pw_forum] Phonon calculation using vdw-DF van der waals's correction   Debnath Talukdar
  • [Pw_forum] Phonon calculation using vdw-DF van der waals's correction   Florian Altvater
    • [Pw_forum] Phonon calculation using vdw-DF van der waals's correction   Emine Kucukbenli
• [Pw_forum] problems computing cholesky decomposition   Anjali Singh
• [Pw_forum] cif2qe problem of conversion   moury at mpi-muelheim.mpg.de
  • [Pw_forum] cif2qe problem of conversion   Paolo Giannozzi
    • [Pw_forum] cif2qe problem of conversion   moury at mpi-muelheim.mpg.de
  • [Pw_forum] cif2qe problem of conversion   Carlo Nervi
    • [Pw_forum] cif2qe problem of conversion   moury at mpi-muelheim.mpg.de
• [Pw_forum] Makov-Payne correction for non cubic systems   naphtaly moro
• [Pw_forum] highest occupied level energy is greater than lowest unoccupied level energy   Khalid Ibne Masood Khalid
  • [Pw_forum] highest occupied level energy is greater than lowest unoccupied level energy   Khalid Ibne Masood Khalid
  • [Pw_forum] highest occupied level energy is greater than lowest unoccupied level energy   Paolo Giannozzi
    • [Pw_forum] highest occupied level energy is greater than lowest unoccupied level energy   Khalid Ibne Masood Khalid
• [Pw_forum] Paris International School on Advanced Computational Materials Science 2015   A. Marco Saitta
• [Pw_forum] EFG with GIPAW   Carlo Nervi
• [Pw_forum] Is the phonon line-width gamma positive for a instable mode with negative freqency?   Dingfu Shao
  • [Pw_forum] Is the phonon line-width gamma positive for a instable mode with negative freqency?   nicvok
  • [Pw_forum] Is the phonon line-width gamma positive for a instable mode with negative freqency?   Dingfu Shao
    • [Pw_forum] Is the phonon line-width gamma positive for a instable mode with negative freqency?   Sridhar Sadasivam
      • [Pw_forum] Is the phonon line-width gamma positive for a instable mode with negative freqency?   Dingfu Shao
• [Pw_forum] phonons and non-adiabatic effects   yelena
• [Pw_forum] awin in average.x   manchugh at iitk.ac.in
  • [Pw_forum] awin in average.x   Omamuyovwi Akemu
• [Pw_forum] Crash in routine set_sym_bl   Sergi Vela
  • [Pw_forum] Crash in routine set_sym_bl   Paolo Giannozzi
    • [Pw_forum] Crash in routine set_sym_bl   Sergi Vela
      • [Pw_forum] Crash in routine set_sym_bl   Paolo Giannozzi
• [Pw_forum] calculation of specific capacitance - reg.,   Muthu V
• [Pw_forum] Reuse electric field calcution   yaotian
  • [Pw_forum] Reuse electric field calcution   Paolo Giannozzi
• [Pw_forum] Hubbard for oxygen   Youssef Aharbil
  • [Pw_forum] Hubbard for oxygen   Giuseppe Mattioli
    • [Pw_forum] Hubbard for oxygen   Youssef
      • [Pw_forum] Hubbard for oxygen   Giuseppe Mattioli
      • [Pw_forum] Hubbard for oxygen   Youssef
      • [Pw_forum] Hubbard for oxygen   Giuseppe Mattioli
• [Pw_forum] Parallel scf calculations   Francesco Pelizza
  • [Pw_forum] Parallel scf calculations   MKondrin
    • [Pw_forum] Parallel scf calculations   Francesco Pelizza
      • [Pw_forum] Parallel scf calculations   MKondrin
• [Pw_forum] Convergence problem of SnO2 unit cell   Aidin Bahrami
  • [Pw_forum] Convergence problem of SnO2 unit cell   Bramha Pandey
  • [Pw_forum] Convergence problem of SnO2 unit cell   Ari P Seitsonen
• [Pw_forum] Magnetic moment values   Youssef
• [Pw_forum] How to identify different types of normal modes in example 15 for RAMMAN and IR Spectroscopy ?   Naseem Hassan
• [Pw_forum] [Fwd: Discrepancy on plotband.x output]   Youssef
  • [Pw_forum] [Fwd: Discrepancy on plotband.x output]   Giovanni Cantele
    • [Pw_forum] [Fwd: Discrepancy on plotband.x output]   Youssef
• [Pw_forum] how to add hydrostatic pressure on 2D mono-layer MoS2   plgong
• [Pw_forum] Problem with compilation - line continuation in paw_onecenter.f90   Peter Scherpelz
  • [Pw_forum] Problem with compilation - line continuation in paw_onecenter.f90   Paolo Giannozzi
• [Pw_forum] work function - rrkj pseudopotential   Mohamad Moadeli
• [Pw_forum] phonon parallel calculations   Carlo Nervi
  • [Pw_forum] phonon parallel calculations   Andrea Dal Corso
    • [Pw_forum] phonon parallel calculations   Carlo Nervi
      • [Pw_forum] phonon parallel calculations   Carlo Nervi
      • [Pw_forum] phonon parallel calculations   Andrea Dal Corso
      • [Pw_forum] phonon parallel calculations   Paolo Giannozzi
      • [Pw_forum] phonon parallel calculations   Andrea Dal Corso
• [Pw_forum] polarization spin versus non-spin   Nossa, Javier
  • [Pw_forum] polarization spin versus non-spin   Andrei Malashevich
    • [Pw_forum] polarization spin versus non-spin   Nossa, Javier
• [Pw_forum] Discrepancy on plotband.x output   Youssef
• [Pw_forum] Fw: SCF convergence in magnetic system during vc-relax   talpha beta
  • [Pw_forum] Fw: SCF convergence in magnetic system during vc-relax   MKondrin
• [Pw_forum] USPP + Hybrid XC in V5.1.1   Amin Torabi
  • [Pw_forum] USPP + Hybrid XC in V5.1.1   Amin Torabi
    • [Pw_forum] USPP + Hybrid XC in V5.1.1   Giuseppe Mattioli
      • [Pw_forum] USPP + Hybrid XC in V5.1.1   Amin Torabi
      • [Pw_forum] USPP + Hybrid XC in V5.1.1   Giuseppe Mattioli
      • [Pw_forum] USPP + Hybrid XC in V5.1.1   Amin Torabi
• [Pw_forum] Fractional translations in magnetic system   MKondrin
  • [Pw_forum] Fractional translations in magnetic system   Paolo Giannozzi
    • [Pw_forum] Fractional translations in magnetic system   MKondrin
  • [Pw_forum] Fractional translations in magnetic system   Andrea Dal Corso
    • [Pw_forum] Fractional translations in magnetic system   MKondrin
• [Pw_forum] DOS calculation   Winfred Mulwa
  • [Pw_forum] DOS calculation   xiaochuan Ge
  • [Pw_forum] DOS calculation   Giovanni Cantele
• [Pw_forum] Relaxation error with force=NAN in PWSCF v.5.0.2 (svn rev. 9656)   Giuseppe Romano
• [Pw_forum] neb for finding Transition state   Ravi Kiran
• [Pw_forum] amdlibm.h   Carlo Nervi
  • [Pw_forum] amdlibm.h   Paolo Giannozzi
• [Pw_forum] Normconserving Full_Relativistic Pseudopotentials   Valentina Cantatore
  • [Pw_forum] Normconserving Full_Relativistic Pseudopotentials   Mostafa Youssef
  • [Pw_forum] Normconserving Full_Relativistic Pseudopotentials   Mostafa Youssef
• [Pw_forum] Setting up for Doped oxides   Athena Wisdom
• [Pw_forum] pseudopotentials GTH (abinit-cp2k format) for quantum espresso (and yambo)   Manuel Pérez Jigato
  • [Pw_forum] pseudopotentials GTH (abinit-cp2k format) for quantum espresso (and yambo)   Paolo Giannozzi
• [Pw_forum] FFT - Help   Aritz Leonardo Liceranzu
• [Pw_forum] Initial geometry optimization cannot converge   Chenyang Lee
  • [Pw_forum] Initial geometry optimization cannot converge   Stefano de Gironcoli
  • [Pw_forum] Initial geometry optimization cannot converge   Carlo Nervi
• [Pw_forum] too many states in PDOS   Winfred Mulwa
  • [Pw_forum] too many states in PDOS   Juanjo Meléndez
  • [Pw_forum] too many states in PDOS   Guido Fratesi
    • [Pw_forum] too many states in PDOS   Winfred Mulwa
• [Pw_forum] work function of ZnO nano wire with metal in top of it.   Bipul Rakshit
• [Pw_forum] discrepancy in tests   ＷＡＮＧ ＹＵＡＮＱＩＮＧ
  • [Pw_forum] discrepancy in tests   Paolo Giannozzi
    • [Pw_forum] discrepancy in tests   yuanqing.wang at riken.jp
  • [Pw_forum] discrepancy in tests   ＷＡＮＧ ＹＵＡＮＱＩＮＧ
• [Pw_forum] Regarding consistency of DFT in psuedopotentials and in pw input file for van der Waals correction   Prasenjit Ghosh
• [Pw_forum] Reg: Need of Full relativistic PS for SOC calculations   Peram sreenivasa reddy
• [Pw_forum] pseudo hydrogen of 1.75 charge   Bipul Rakshit

Last message date: Sat Feb 28 20:21:33 CET 2015
Archived on: Wed Feb 28 11:13:04 CET 2018

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