August 2010 Archives by thread

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Starting: Sun Aug 1 02:44:31 CEST 2010
Ending: Tue Aug 31 22:25:34 CEST 2010
Messages: 317

• [Pw_forum] space group number   Payam Norouzzadeh
  • [Pw_forum] space group number   Eyvaz Isaev
• [Pw_forum] Generating Pseudo potential   Vi Vo
  • [Pw_forum] Generating Pseudo potential   Paolo Giannozzi
  • [Pw_forum] Generating Pseudo potential   Vi Vo
  • [Pw_forum] Fourier interpolation   sonu kumar
    • [Pw_forum] Relaxation with Spin-Orbit Coupling   Julen Ibanez Azpiroz
• [Pw_forum] diagonalization ZHEGV   mayank gupta
  • [Pw_forum] diagonalization ZHEGV   Guda Karthik
• [Pw_forum] Is there a tutorial for generating a PAW pseudopotential   Lorenzo Paulatto
• [Pw_forum] Temperature and pressure control in CP dymics of example 18   Lily Anh
  • [Pw_forum] error in running the relaxation code   vicky singh
    • [Pw_forum] error in running the relaxation code   Huiqun Zhou
      • [Pw_forum] error in running the relaxation code   vicky singh
  • [Pw_forum] vc-relax applied to my 60 atom supercell   Elie Moujaes
    • [Pw_forum] vc-relax applied to my 60 atom supercell   Paolo Giannozzi
  • [Pw_forum] mixing of pseudopotentials   Guda Karthik
    • [Pw_forum] mixing of pseudopotentials   Eyvaz Isaev
• [Pw_forum] about USPP installation...   Nguyen Doan Sau
  • [Pw_forum] about USPP installation...   Stefano Baroni
  • [Pw_forum] about USPP installation...   Eyvaz Isaev
    • [Pw_forum] about USPP installation...   Nguyen Doan Sau
• [Pw_forum] Pw_forum Digest, Vol 37, Issue 69   Padmaja Patnaik
  • [Pw_forum] Example problems   Eyvaz Isaev
  • [Pw_forum] diagonalization ZHEGV   HaoPan
• [Pw_forum] ambiguous results with vc-relax   Guda Karthik
  • [Pw_forum] ambiguous results with vc-relax   Paolo Giannozzi
  • [Pw_forum] ambiguous results with vc-relax   Guda Karthik
  • [Pw_forum] ambiguous results with vc-relax   Stefano de Gironcoli
  • [Pw_forum] ambiguous results with vc-relax   Guda Karthik
  • [Pw_forum] ambiguous results with vc-relax   jia chen
  • [Pw_forum] ambiguous results with vc-relax   Guda Karthik
• [Pw_forum] error: q not allowed   eli
  • [Pw_forum] error: q not allowed   Sanjeev Kumar Gupta
  • [Pw_forum] error: q not allowed   Eyvaz Isaev
• [Pw_forum] pseudopotential for compounds   bayo mus
  • [Pw_forum] pseudopotential for compounds   Eyvaz Isaev
• [Pw_forum] Apology   Padmaja Patnaik
• [Pw_forum] error: q not allowed   eli
  • [Pw_forum] error: q not allowed   Phillip Nyawere
    • [Pw_forum] error: q not allowed   Eyvaz Isaev
• [Pw_forum] Operating System for Intel Core i7 processor.   nand
  • [Pw_forum] Operating System for Intel Core i7 processor.   vega lew
• [Pw_forum] DOS calculation with an Extra electron on a given atom   nand
  • [Pw_forum] DOS calculation with an Extra electron on a given atom   Stefano Baroni
  • [Pw_forum] Sumpdos.x   ramesh kumar
    • [Pw_forum] Sumpdos.x   Eyvaz Isaev
    • [Pw_forum] Sumpdos.x   Paolo Giannozzi
• [Pw_forum] Cp   bayo mus
• [Pw_forum] Cp run   bayo mus
  • [Pw_forum] Cp run   Stefano Baroni
• [Pw_forum] Additional informations about XSpectra   Cristian Degli Esposti Boschi
• [Pw_forum] Operating System for Intel Core i7 processor. (vega lew)   nand
  • [Pw_forum] Operating System for Intel Core i7 processor. (vega lew)   Paolo Giannozzi
• [Pw_forum] DOS calculation with an Extra electron on a given atom (Stefano Baroni)   nand
  • [Pw_forum] DOS calculation with an Extra electron on a given atom   Eyvaz Isaev
    • [Pw_forum] Hg pseudopotential Convertion problem and External Electric Field Convergence   joaquin peralta
      • [Pw_forum] Hg pseudopotential Conversion problem   Paolo Giannozzi
      • [Pw_forum] Hg pseudopotential Conversion problem   joaquin peralta
      • [Pw_forum] Hg pseudopotential Conversion problem   Paolo Giannozzi
• [Pw_forum] [Wannier] working in IBZ only   Nicola Marzari
  • [Pw_forum] NEB calculation - Problem   Andre Martinotto
    • [Pw_forum] NEB calculation - Problem   Stefano de Gironcoli
      • [Pw_forum] NEB calculation - Problem   Andre Martinotto
      • [Pw_forum] NEB calculation - Problem   Paolo Giannozzi
      • [Pw_forum] NEB calculation - Problem   Andre Martinotto
  • [Pw_forum] question about cp.x   jacer.student at sina.com
    • [Pw_forum] question about cp.x   Paolo Giannozzi
• [Pw_forum] Same Plane Waves for two calculations   Peter O Orondo
  • [Pw_forum] Same Plane Waves for two calculations   Stefano de Gironcoli
    • [Pw_forum] Same Plane Waves for two calculations   Stefano Baroni
• [Pw_forum] Computing the Raman tensor with the CP.X code   S. Sanchez
• [Pw_forum] cannot bracket Ef   Marcello Rosini
• [Pw_forum] cannot bracket Ef   Eyvaz Isaev
  • [Pw_forum] sumpdos.x   ramesh kumar
  • [Pw_forum] bad Fermi energy   Hagai Eshet
    • [Pw_forum] bad Fermi energy   Phillip Nyawere
    • [Pw_forum] bad Fermi energy   Stefano de Gironcoli
    • [Pw_forum] bad Fermi energy   Eyvaz Isaev
• [Pw_forum] super cell   Vinícius Bertuzzo Lima
  • [Pw_forum] super cell   Gabriele Sclauzero
  • [Pw_forum] about the program style of pwscf   Wei Zhou
    • [Pw_forum] about the program style of pwscf   Gabriele Sclauzero
    • [Pw_forum] about the program style of pwscf   Goranka Bilalbegovic
    • [Pw_forum] about the program style of pwscf   Goranka Bilalbegovic
    • [Pw_forum] about the program style of pwscf   Wei Zhou
    • [Pw_forum] about the program style of pwscf   Huiqun Zhou
      • [Pw_forum] about the program style of pwscf   Wei Zhou
• [Pw_forum] Job openings at ICHEC   Ivan Girotto
• [Pw_forum] phase transformation temperature   Guda Karthik
  • [Pw_forum] phase transformation temperature   Haruhiko Dekura
  • [Pw_forum] phase transformation temperature   Stefano de Gironcoli
  • [Pw_forum] about the program style of pwscf   Brad Malone
    • [Pw_forum] about the program style of pwscf   Goranka Bilalbegovic
    • [Pw_forum] about the program style of pwscf   Wei Zhou
• [Pw_forum] Nondeterministic rounding errors?   Norbert Nemec
  • [Pw_forum] Nondeterministic rounding errors?   Norbert Nemec
• [Pw_forum] This is a supercell, fractional translation are disabled ?   sonu kumar
  • [Pw_forum] This is a supercell, fractional translation are disabled ?   Eyvaz Isaev
  • [Pw_forum] crystal structure and atomic coordinates of individual elements?   sonu kumar
    • [Pw_forum] crystal structure and atomic coordinates of individual elements?   Eyvaz Isaev
    • [Pw_forum] crystal structure and atomic coordinates of individual elements?   Mike Mehl
• [Pw_forum] problem to converge using constrained_magnetization   "Alejandro Rébola"
  • [Pw_forum] problem to converge using constrained_magnetization   Gabriele Sclauzero
• [Pw_forum] This is a supercell, fractional translation are disabled ?   sonu kumar
• [Pw_forum] crystal structure and atomic coordinates of individual elements?   sonu kumar
  • [Pw_forum] Atomic positions and Wyckoff co-ordinates   ramesh kumar
• [Pw_forum] Electron-phonon calculation   Vi Vo
  • [Pw_forum] STOP ERROR reading file header   Paolo Giannozzi
• [Pw_forum] FM and AFM calculations   Padmaja Patnaik
  • [Pw_forum] FM and AFM calculations   Matteo Cococcioni
• [Pw_forum] the best k-point   Farzad Molani
  • [Pw_forum] the best k-point   Gabriele Sclauzero
• [Pw_forum] the best k-point   Farzad Molani
  • [Pw_forum] the best k-point   Paolo Giannozzi
  • [Pw_forum] the best k-point   Gabriele Sclauzero
• [Pw_forum] the best choice for k-point   Farzad Molani
  • [Pw_forum] the best choice for k-point   Hanyu
• [Pw_forum] Speeding up the calculations   Bipul Rakshit
  • [Pw_forum] Speeding up the calculations   Mehmet Topsakal
    • [Pw_forum] Speeding up the calculations   Paolo Giannozzi
    • [Pw_forum] Speeding up the calculations   Bipul Rakshit
    • [Pw_forum] Speeding up the calculations   Paolo Giannozzi
    • [Pw_forum] Speeding up the calculations   Huiqun Zhou
    • [Pw_forum] Speeding up the calculations   Mehmet Topsakal
• [Pw_forum] Single q-point calculation   Bipul Rakshit
  • [Pw_forum] Single q-point calculation   Eyvaz Isaev
    • [Pw_forum] Fwd: problems with chromium modeling   Paolo Giannozzi
• [Pw_forum] FM and AFM calculations   Padmaja Patnaik
  • [Pw_forum] FM and AFM calculations   Matteo Cococcioni
• [Pw_forum] electron-phonon interation: matrix element   Vi Vo
• [Pw_forum] resulting atomic forces when using the "lefield" tag   S. Sanchez
  • [Pw_forum] resulting atomic forces when using the "lefield" tag   Stefano de Gironcoli
    • [Pw_forum] resulting atomic forces when using the "lefield" tag   S. Sanchez
    • [Pw_forum] resulting atomic forces when using the "lefield" tag   S. Sanchez
• [Pw_forum] Gruneisen parameter in nanowires   eli
  • [Pw_forum] Gruneisen parameter in nanowires   Eyvaz Isaev
• [Pw_forum] Partial Phonon density of state   mayank gupta
  • [Pw_forum] Partial Phonon density of state   Eyvaz Isaev
• [Pw_forum] Super Cell   Vinícius Bertuzzo Lima
  • [Pw_forum] Super Cell   Stefano Baroni
• [Pw_forum] (no subject)   Álvaro Alves
  • [Pw_forum] (no subject)   Gabriele Sclauzero
  • [Pw_forum] (no subject)   Gabriele Sclauzero
  • [Pw_forum] Graphene Structural Relaxation   meysam pazoki
    • [Pw_forum] Graphene Structural Relaxation   meysam pazoki
    • [Pw_forum] Graphene Structural Relaxation   xirainbow
    • [Pw_forum] Graphene Structural Relaxation   Gabriele Sclauzero
• [Pw_forum] Graphene Structural Relaxation   lfhuang
• [Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two, oxidation states? (Merlin Meheut)   Matteo Calandra
• [Pw_forum] Additional informations about XSpectra   Matteo Calandra
  • [Pw_forum] Intel MPI   Paolo Giannozzi
  • [Pw_forum] Intel MPI   Lazaro Calderin
  • [Pw_forum] Intel MPI   joaquin peralta
  • [Pw_forum] Intel MPI   Paolo Giannozzi
  • [Pw_forum] Intel MPI   joaquin peralta
  • [Pw_forum] Intel MPI   Goranka Bilalbegovic
  • [Pw_forum] 回复： Intel MPI   hqzhou
• [Pw_forum] Error during examples run.   Vit
  • [Pw_forum] Error during examples run.   Paolo Giannozzi
  • [Pw_forum] Graphene Structural Relaxation   meysam pazoki
    • [Pw_forum] Graphene Structural Relaxation   Stefano de Gironcoli
    • [Pw_forum] Graphene Structural Relaxation   Gabriele Sclauzero
• [Pw_forum] OpenMPI / QE INSTALLATION ISSUES   Edmund Ochieng
  • [Pw_forum] Band Structure of Graphite   Masoud Nahali
    • [Pw_forum] Band Structure of Graphite   Phillip Nyawere
• [Pw_forum] OpenMPI / QE INSTALLATION ISSUES   Masoud Nahali
• [Pw_forum] Additional informations about XSpectra - Peaks at negative energies?   Cristian Degli Esposti Boschi
• [Pw_forum] epitaxial thin file, dofree, and target pressure   Han Hsu
• [Pw_forum] Band Structure of Graphite   Masoud Nahali
  • [Pw_forum] question about pseudopotential generation by ld1.x   jia chen
    • [Pw_forum] question about pseudopotential generation by ld1.x   Paolo Giannozzi
    • [Pw_forum] question about pseudopotential generation by ld1.x   Lorenzo Paulatto
      • [Pw_forum] question about pseudopotential generation by ld1.x   Stefano Baroni
      • [Pw_forum] question about pseudopotential generation by ld1.x   jia chen
    • [Pw_forum] parallel machine run   mayank gupta
      • [Pw_forum] parallel machine run   Paolo Giannozzi
• [Pw_forum] band structure to dos   ali kazempour
• [Pw_forum] Additional informations about XSpectra - Peaks, at negative energies?   Matteo Calandra
  • [Pw_forum] OpenMPI / QE INSTALLATION ISSUES   Edmund Ochieng
    • [Pw_forum] OpenMPI / QE INSTALLATION ISSUES   Paolo Giannozzi
  • [Pw_forum] vc-relax - Convergence Problems   Andre Martinotto
    • [Pw_forum] vc-relax - Convergence Problems   Stefano de Gironcoli
      • [Pw_forum] vc-relax - Convergence Problems   Andre Martinotto
      • [Pw_forum] vc-relax - Convergence Problems   Stefano de Gironcoli
      • [Pw_forum] vc-relax - Convergence Problems   Andre Martinotto
      • [Pw_forum] vc-relax - Convergence Problems   Stefano de Gironcoli
      • [Pw_forum] vc-relax - Convergence Problems   Andre Martinotto
      • [Pw_forum] vc-relax - Convergence Problems   Duy Le
      • [Pw_forum] vc-relax - Convergence Problems   Stefano de Gironcoli
      • [Pw_forum] vc-relax - Convergence Problems   Andre Martinotto
• [Pw_forum] some basic and general questions on Q.E calculations...   Nguyen Doan Sau
  • [Pw_forum] some basic and general questions on Q.E calculations...   Paolo Giannozzi
    • [Pw_forum] some basic and general questions on Q.E calculations...   Nguyen Doan Sau
      • [Pw_forum] some basic and general questions on Q.E calculations...   Paolo Giannozzi
• [Pw_forum] epitaxial thin film, dofree, and target pressure   Han Hsu
• [Pw_forum] Pseudopotential for Ti   mohaddeseh abbasnejad
• [Pw_forum] Local magnetic moment   Padmaja Patnaik
  • [Pw_forum] Local magnetic moment   Duy Le
    • [Pw_forum] Local magnetic moment   Gabriele Sclauzero
  • [Pw_forum] error while running in diff versions with the same input file   Guda Karthik
    • [Pw_forum] error while running in diff versions with the same input file   Han Hsu
      • [Pw_forum] error while running in diff versions with the same input file   Guda Karthik
• [Pw_forum] Test   Huiqun Zhou
• [Pw_forum] Local magnetic moment   Padmaja Patnaik
• [Pw_forum] Band Structure of Graphite   Masoud Nahali
  • [Pw_forum] Parallel bandstructure calculations   Nicki Frank Hinsche
  • [Pw_forum] Parallel bandstructure calculations   Gabriele Sclauzero
• [Pw_forum] Total energy value in QE, strange value.   joaquin peralta
  • [Pw_forum] Total energy value in QE, strange value.   mohnish pandey
    • [Pw_forum] Total energy value in QE, strange value.   Paolo Giannozzi
• [Pw_forum] Giving shift in K points   Dimpy Sharma
  • [Pw_forum] Giving shift in K points   Phillip Nyawere
• [Pw_forum] DOS   alamgir kabir
  • [Pw_forum] yes or no question regarding the use of the lelfied tag in the pw.x code   S. Sanchez
  • [Pw_forum] Constraints of the distance between centers of mass in CP.x   yukihiro_okuno at fujifilm.co.jp
• [Pw_forum] Parallel bandstructure calculations   hqzhou
• [Pw_forum] Problem about applying US-PP in Au   reza shidpoor
  • [Pw_forum] error in pseudopotential generation   mohaddeseh abbasnejad
    • [Pw_forum] error in pseudopotential generation   Lorenzo Paulatto
    • [Pw_forum] error in pseudopotential generation   Leonardo Matheus
• [Pw_forum] Raman cross section calculation- From basic   loc duong ding
• [Pw_forum] vc-relax, GGA   Álvaro Alves
  • [Pw_forum] vc-relax, GGA   Guda Karthik
    • [Pw_forum] Res: vc-relax, GGA   Álvaro Alves
  • [Pw_forum] vc-relax, GGA   Masoud Nahali
    • [Pw_forum] Res: vc-relax, GGA   Álvaro Alves
      • [Pw_forum] Res: vc-relax, GGA   Gabriele Sclauzero
• [Pw_forum] ambiguous results with vc-relax   jia chen
  • [Pw_forum] ambiguous results with vc-relax   Huiqun Zhou
• [Pw_forum] Surface simulation....   Thiago Guerra
  • [Pw_forum] Surface simulation....   Cyrille Barreteau
    • [Pw_forum] Local magnetic moment (Padmaja Patnaik)   ramesh kumar
• [Pw_forum] forcing the occupancy of Fe d orbitals   Gianluca Giovannetti
  • [Pw_forum] Error in ph.out   mayank gupta
• [Pw_forum] NEB error   seunghwan lee
• [Pw_forum] Praseodymium Pseudopotential(s)   w2agz
  • [Pw_forum] Praseodymium Pseudopotential(s)   Derek Stewart
    • [Pw_forum] Praseodymium Pseudopotential(s)   w2agz
  • [Pw_forum] Praseodymium Pseudopotential(s)   Stefano de Gironcoli
    • [Pw_forum] Praseodymium Pseudopotential(s)   w2agz
      • [Pw_forum] Praseodymium Pseudopotential(s)   Stefano de Gironcoli
      • [Pw_forum] Praseodymium Pseudopotential(s)   Henning Glawe
      • [Pw_forum] Praseodymium Pseudopotential(s)   Vo, Trinh (388C)
      • [Pw_forum] Praseodymium Pseudopotential(s)   Stefano Fabris
      • [Pw_forum] Praseodymium Pseudopotential(s)   Vo, Trinh (388C)
• [Pw_forum] calculations in finite electric field   Bo Xu
• [Pw_forum] Partial Phonon Density Of States   jiaxu yan
  • [Pw_forum] Partial Phonon Density Of States   Eyvaz Isaev
• [Pw_forum] constraint vc-relax   Mohammad Saghayezhian
  • [Pw_forum] constraint vc-relax   Michael Sullivan
• [Pw_forum] Partial Phonon Density Of States   lfhuang
• [Pw_forum] plotband.x and displaying style   Masoud Nahali
  • [Pw_forum] plotband.x and displaying style   Gabriele Sclauzero
• [Pw_forum] crossing of phonon branches   mayank gupta
  • [Pw_forum] crossing of phonon branches   Eyvaz Isaev
  • [Pw_forum] the input of fhi2upf.x   Wang Di
  • [Pw_forum] Hi   Thaneshwor Kaloni
    • [Pw_forum] Hi   xirainbow
• [Pw_forum] semiconducting CNT/metallic CNT   chengyu yang
  • [Pw_forum] semiconducting CNT/metallic CNT   chengyu yang
  • [Pw_forum] semiconducting CNT/metallic CNT   xirainbow
    • [Pw_forum] semiconducting CNT/metallic CNT   chengyu yang
• [Pw_forum] Improve convergence, slab and electric field.   joaquin peralta
  • [Pw_forum] nonzero dos at Fermi level   Nguyen Doan Sau
    • [Pw_forum] nonzero dos at Fermi level   Stefano de Gironcoli
  • [Pw_forum] Improve convergence, slab and electric field.   Guda Karthik
    • [Pw_forum] Improve convergence, slab and electric field.   Paolo Giannozzi
    • [Pw_forum] Improve convergence, slab and electric field.   joaquin peralta
    • [Pw_forum] Improve convergence, slab and electric field.   Paolo Giannozzi
  • [Pw_forum] Improve convergence, slab and electric field.   Tone Kokalj
    • [Pw_forum] Improve convergence, slab and electric field.   joaquin peralta
      • [Pw_forum] Improve convergence, slab and electric field.   Tone Kokalj
• [Pw_forum] cu/semiconducting system   chengyu yang
  • [Pw_forum] cu/semiconducting system   Duy Le
  • [Pw_forum] cu/semiconducting system   chengyu yang
• [Pw_forum] plotband.x and displaying style   Masoud Nahali
  • [Pw_forum] plotband.x and displaying style   Gabriele Sclauzero
  • [Pw_forum] plotband.x and displaying style   Masoud Nahali
    • [Pw_forum] plotband.x and displaying style   Paolo Giannozzi
    • [Pw_forum] plotband.x and displaying style   Gabriele Sclauzero
  • [Pw_forum] The -np option and openmpi.   joaquin peralta
    • [Pw_forum] The -np option and openmpi.   Andre Martinotto
    • [Pw_forum] The -np option and openmpi.   joaquin peralta
    • [Pw_forum] The -np option and openmpi.   Andre Martinotto
  • [Pw_forum] PP-US of Au   reza shidpoor
    • [Pw_forum] PP-US of Au   Paolo Giannozzi
    • [Pw_forum] PP-US of Au   Gabriele Sclauzero
• [Pw_forum] Wall time vs. CPU time   Vo, Trinh (388C)
  • [Pw_forum] Wall time vs. CPU time   Paolo Giannozzi
  • [Pw_forum] Wall time vs. CPU time   Vo, Trinh (388C)
  • [Pw_forum] Re [2]: PP-US of Au   reza shidpoor
  • [Pw_forum] Re [3] : PP-US of Au   reza shidpoor
    • [Pw_forum] Re [3] : PP-US of Au   Gabriele Sclauzero
    • [Pw_forum] Re [3] : PP-US of Au   Paolo Giannozzi
    • [Pw_forum] vc-relax with diverging SCF error   Christopher O'Brien
    • [Pw_forum] vc-relax with diverging SCF error   Stefano de Gironcoli
    • [Pw_forum] vc-relax with diverging SCF error   Christopher O'Brien
    • [Pw_forum] vc-relax with diverging SCF error   Paolo Giannozzi
• [Pw_forum] Example07   w2agz
  • [Pw_forum] Example07   Eyvaz Isaev
    • [Pw_forum] Example07   w2agz
      • [Pw_forum] Example07   Eyvaz Isaev
      • [Pw_forum] Example07   W2AGZ
• [Pw_forum] PW_forum registration woes   w2agz
  • [Pw_forum] PW_forum registration woes   w2agz
    • [Pw_forum] Re [4] : PP-US of Au   reza shidpoor
• [Pw_forum] example 01   barfi koa
  • [Pw_forum] example 01   Amandeep Kaur
• [Pw_forum] Generating pseudo potential   Vo, Trinh (388C)
  • [Pw_forum] Generating pseudo potential   Lorenzo Paulatto
    • [Pw_forum] Generating pseudo potential   Vo, Trinh (388C)
• [Pw_forum] Lo-TO splliting   mayank gupta
  • [Pw_forum] Lo-TO splliting   Eyvaz Isaev
    • [Pw_forum] Lo-TO splliting   Eyvaz Isaev
• [Pw_forum] Pw_forum Digest, Vol 38, Issue 76   mayank gupta
  • [Pw_forum] post-doc positions at ALCF   Nichols A. Romero

Last message date: Tue Aug 31 22:25:34 CEST 2010
Archived on: Tue Aug 31 22:25:48 CEST 2010

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