February 2012 Archives by date

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Starting: Wed Feb 1 00:13:01 CET 2012
Ending: Wed Feb 29 18:30:41 CET 2012
Messages: 273

• [Pw_forum] Ultrasoft Pseudopotential of Eu   Tram Bui
• [Pw_forum] Regarding Vdw interactions   Kondaiah Samudrala
• [Pw_forum] xsf to pwscf input   Peter Dunne
• [Pw_forum] problem to convert Cv (R) to Cv(in J/mol.K)   bramha pandey
• [Pw_forum] BEC from DFPT   Paolo Giannozzi
• [Pw_forum] error when restarting ph.x in the parallel computing mode   Elie M
• [Pw_forum] Requesting for structural details   Huiqun Zhou
• [Pw_forum] Excited State Gradients in TDDFT   yukihiro_okuno at fujifilm.co.jp
• [Pw_forum] problem to convert Cv (R) to Cv(in J/mol.K)   bramha pandey
• [Pw_forum] problem to convert Cv (R) to Cv(in J/mol.K)   Stefano de Gironcoli
• [Pw_forum] problem to convert Cv (R) to Cv(in J/mol.K)   bramha pandey
• [Pw_forum] compile GIPAW on aix   Giuseppe Mattioli
• [Pw_forum] compile GIPAW on aix   Giuseppe Mattioli
• [Pw_forum] compile GIPAW on aix   Axel Kohlmeyer
• [Pw_forum] compile GIPAW on aix   Ari P Seitsonen
• [Pw_forum] compile GIPAW on aix   Giuseppe Mattioli
• [Pw_forum] Some questions on Electron Phonon Calculations.   Vikas Varshney
• [Pw_forum] how to calculate the total energy under load ?   chengyu yang
• [Pw_forum] volume optimization   berber mo
• [Pw_forum] GGA+U: Sensitivity of occupation matrix   Chan-Woo Lee
• [Pw_forum] need help on calculation...   Nguyen Doan Sau
• [Pw_forum] volume optimization   mohnish pandey
• [Pw_forum] volume optimization   Paolo Giannozzi
• [Pw_forum] GGA+U: Sensitivity of occupation matrix   Stefano Fabris
• [Pw_forum] how to calculate the total energy under load ?   Paolo Giannozzi
• [Pw_forum] error when restarting ph.x in the parallel computing mode   Paolo Giannozzi
• [Pw_forum] need help on calculation...   Axel Kohlmeyer
• [Pw_forum] optimisation   bhabya sahoo
• [Pw_forum] segmentation fault in local.f90 line 228 PWCOND version 4.3.2   Xiaoguang Zhang
• [Pw_forum] segmentation fault in local.f90 line 228 PWCOND version 4.3.2   Paolo Giannozzi
• [Pw_forum] optimisation   Paolo Giannozzi
• [Pw_forum] Some questions on Electron Phonon Calculations.   Paolo Giannozzi
• [Pw_forum] Excited State Gradients in TDDFT   Stefano Baroni
• [Pw_forum] No plane waves   Payam Norouzzadeh
• [Pw_forum] BEC from DFPT   程迎春
• [Pw_forum] No plane waves   Paolo Giannozzi
• [Pw_forum] No plane waves   Paolo Giannozzi
• [Pw_forum] BEC from DFPT   Paolo Giannozzi
• [Pw_forum] Problem with parallel execution   Elie M
• [Pw_forum] Problem with parallel execution   Axel Kohlmeyer
• [Pw_forum] low frequency dielectric constant   Vivek Ranjan
• [Pw_forum] No plane waves   Paolo Giannozzi
• [Pw_forum] Fwd: No plane waves   Payam Norouzzadeh
• [Pw_forum] No plane waves   Paolo Giannozzi
• [Pw_forum] Hartree Fock   Cuauhtemoc Salazar
• [Pw_forum] Excited State Gradients in TDDFT   yukihiro_okuno at fujifilm.co.jp
• [Pw_forum] Hartree Fock   Stefano Baroni
• [Pw_forum] Corrupting "input_tmp.in" when starting jobs at once   Silvia Bahmann
• [Pw_forum] Corrupting "input_tmp.in" when starting jobs at once   Layla Martin-Samos
• [Pw_forum] Corrupting "input_tmp.in" when starting jobs at once   Paolo Giannozzi
• [Pw_forum] Corrupting "input_tmp.in" when starting jobs at once   Layla Martin-Samos
• [Pw_forum] Corrupting "input_tmp.in" when starting jobs at once   Silvia Bahmann
• [Pw_forum] Corrupting "input_tmp.in" when starting jobs at once   Layla Martin-Samos
• [Pw_forum] Hartree Fock   Axel Kohlmeyer
• [Pw_forum] pseudopotentials for C, H, O and Cl   José Alberto Pires Fernandes
• [Pw_forum] pseudopotentials for C, H, O and Cl   Giuseppe Mattioli
• [Pw_forum] Regarding anatase structure   mohaddeseh abbasnejad
• [Pw_forum] Excited State Gradients in TDDFT   dario rocca
• [Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe Mattioli)   José Alberto Pires Fernandes
• [Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe Mattioli)   Chan-Woo Lee
• [Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe Mattioli)   Nicola Marzari
• [Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe Mattioli)   Axel Kohlmeyer
• [Pw_forum] scalability of the code   giacsport at libero.it
• [Pw_forum] scalability of the code   Paolo Giannozzi
• [Pw_forum] scalability of the code   Gabriele Sclauzero
• [Pw_forum] R: Re: scalability of the code   giacsport at libero.it
• [Pw_forum] scalability of the code   Paolo Giannozzi
• [Pw_forum] low frequency dielectric constant   Paolo Giannozzi
• [Pw_forum] pseudopotentials for C, H, O and Cl (Giuseppe Mattioli)   Giuseppe Mattioli
• [Pw_forum] segmentation fault in local.f90 line 228 PWCOND version 4.3.2   Xiaoguang Zhang
• [Pw_forum] segmentation fault in local.f90 line 228 PWCOND version 4.3.2   Paolo Giannozzi
• [Pw_forum] segmentation fault in local.f90 line 228 PWCOND version 4.3.2   Xiaoguang Zhang
• [Pw_forum] Identifying the phonon mode from eigen vector   Ajit Vallabhaneni
• [Pw_forum] The iotk error occurrd in ph.x   GAO Zhe
• [Pw_forum] Pseudopotentials   henry odhiambo
• [Pw_forum] Identifying the phonon mode from eigen vector   Stefano Baroni
• [Pw_forum] Pseudopotentials   Layla Martin-Samos
• [Pw_forum] Segfault in ph.x (QE 4.3.2, 4.3.1)   Ijäs Mari
• [Pw_forum] Segfault in ph.x (QE 4.3.2, 4.3.1)   Lorenzo Paulatto
• [Pw_forum] The iotk error occurrd in ph.x   Axel Kohlmeyer
• [Pw_forum] The iotk error occurrd in ph.x   GAO Zhe
• [Pw_forum] pwscf: constrained total magnetic moment   German Samolyuk
• [Pw_forum] Uranium pseudopotenial   German Samolyuk
• [Pw_forum] The output of d3x   Hua Bao
• [Pw_forum] The output of d3x   Lorenzo Paulatto
• [Pw_forum] large system parallel execution problem   German Samolyuk
• [Pw_forum] write a xsf file using pwi2xsf.sh   dt378 at bath.ac.uk
• [Pw_forum] LDA+U+non-collinear magnetism   Magdalena Birowska
• [Pw_forum] LDA+U+non-collinear magnetism   Alex Smogunov
• [Pw_forum] Identifying the phonon mode from eigen vector   Stefano Baroni
• [Pw_forum] Calculation stopped at the beginning of ph.x process   GAO Zhe
• [Pw_forum] How we can give Temperature to equilibrium system (T=o)   bramha pandey
• [Pw_forum] How we can give Temperature to equilibrium system (T=o)   GAO Zhe
• [Pw_forum] Calculation stopped at the beginning of ph.x process   Paolo Giannozzi
• [Pw_forum] Fwd: Uranium pseudopotenial   Gabriele Sclauzero
• [Pw_forum] large system parallel execution problem   Paolo Giannozzi
• [Pw_forum] optimisation   bhabya sahoo
• [Pw_forum] large system parallel execution problem   German Samolyuk
• [Pw_forum] Uranium pseudopotenial   German Samolyuk
• [Pw_forum] large system parallel execution problem   Paolo Giannozzi
• [Pw_forum] Follow up on thread: unitary matrix u   Shela Aboud
• [Pw_forum] Your message to Pw_forum awaits moderator approval   Shela Aboud
• [Pw_forum] Follow up on thread: unitary matrix u   Paolo Giannozzi
• [Pw_forum] orthogonality of phonon eigenvectors?   Suza W
• [Pw_forum] rgen: error 4, too many r-vectors   Martin Andersson
• [Pw_forum] orthogonality of phonon eigenvectors?   Paolo Giannozzi
• [Pw_forum] Calculation stopped at the beginning of ph.x process   GAO Zhe
• [Pw_forum] write a xsf file using pwi2xsf.sh   Tone Kokalj
• [Pw_forum] How we can give Temperature to equilibrium system (T=o)   bramha pandey
• [Pw_forum] correct volume for effective charge calculation for supercell   KORIR KIPRONOH
• [Pw_forum] mixture   mateusz dulski
• [Pw_forum] correct volume for effective charge calculation for supercell   KORIR KIPRONOH
• [Pw_forum] correct volume for effective charge calculation for supercell   Paolo Giannozzi
• [Pw_forum] Call of GPU benchmark inputs for PWSCF   Filippo Spiga
• [Pw_forum] orthogonality of phonon eigenvectors?   Sonu Kumar
• [Pw_forum] local basis for projected DOS   Natalia Pavlenko
• [Pw_forum] orthogonality of phonon eigenvectors?   Suza W
• [Pw_forum] orthogonality of phonon eigenvectors?   Sonu Kumar
• [Pw_forum] orthogonality of phonon eigenvectors?   Paolo Giannozzi
• [Pw_forum] local basis for projected DOS   Guido Fratesi
• [Pw_forum] phonon calculations in a spercell of 100 atoms   Elie M
• [Pw_forum] phonon calculations in a spercell of 100 atoms   Lorenzo Paulatto
• [Pw_forum] phonon calculations in a spercell of 100 atoms   Elie M
• [Pw_forum] phonon calculations in a spercell of 100 atoms   Lorenzo Paulatto
• [Pw_forum] phonon calculations in a spercell of 100 atoms   Elie M
• [Pw_forum] phonon calculations in a spercell of 100 atoms   Paolo Giannozzi
• [Pw_forum] Quantum Espresso Workshop (Jun 25 - Jun 29 /2012, Penn State Univ., PA, USA)   Lazaro Calderin
• [Pw_forum] k-resolved DOS   Niharika Joshi
• [Pw_forum] k-resolved DOS   Guido Fratesi
• [Pw_forum] Configure script problem   Federico Vadell
• [Pw_forum] Configure script problem   Axel Kohlmeyer
• [Pw_forum] k-resolved DOS   Niharika Joshi
• [Pw_forum] mixture   Paolo Giannozzi
• [Pw_forum] Configure script problem   Federico Vadell
• [Pw_forum] Bug in fhi2upf.x?   Henning Glawe
• [Pw_forum] Configure script problem   Axel Kohlmeyer
• [Pw_forum] Orthorhombic structure of Gallium   Payam Norouzzadeh
• [Pw_forum] Orthorhombic structure of Gallium   Michael Mehl
• [Pw_forum] Orthorhombic structure of Gallium   Payam Norouzzadeh
• [Pw_forum] Issues running PWscf with long path names   Wirawan Purwanto
• [Pw_forum] How to generatie all kpoints for the case ibrav=0   Vo, Trinh (388C)
• [Pw_forum] Issues running PWscf with long path names   Layla Martin-Samos
• [Pw_forum] Issues running PWscf with long path names   Paolo Giannozzi
• [Pw_forum] Serious PW91 bug (Was: Bug in fhi2upf.x?)   Paolo Giannozzi
• [Pw_forum] How to generatie all kpoints for the case ibrav=0   Layla Martin-Samos
• [Pw_forum] How to generatie all kpoints for the case ibrav=0   Lorenzo Paulatto
• [Pw_forum] constrained MD with cp.x   Giuseppe Mattioli
• [Pw_forum] Orthorhombic structure of Gallium   Payam Norouzzadeh
• [Pw_forum] Jellium calculation?   Xiaoguang Zhang
• [Pw_forum] electron-phonon unity mode output   Shela Aboud
• [Pw_forum] How to generatie all kpoints for the case ibrav=0   Vo, Trinh (388C)
• [Pw_forum] How to generatie all kpoints for the case ibrav=0   Vo, Trinh (388C)
• [Pw_forum] Scf calculation help   Tribhuwan Pandey
• [Pw_forum] TAGS for simulate annealing   YY
• [Pw_forum] Scf calculation help   bramha pandey
• [Pw_forum] reading data with q2r.x   Alexandre Lebon
• [Pw_forum] Scf calculation help   naphtaly moro
• [Pw_forum] reading data with q2r.x   Lorenzo Paulatto
• [Pw_forum] reading data with q2r.x   Alexandre Lebon
• [Pw_forum] Scf calculation help   Giovani Faccin
• [Pw_forum] TAGS for simulate annealing   Paolo Giannozzi
• [Pw_forum] electron-phonon unity mode output   Paolo Giannozzi
• [Pw_forum] Hellmann Feynmann forces in QE   Elie M
• [Pw_forum] Hellmann Feynmann forces in QE   Lorenzo Paulatto
• [Pw_forum] TAGS for simulate annealing   YY
• [Pw_forum] lattice parameter ingap   samad zare
• [Pw_forum] Unit of pp.x charge   WF
• [Pw_forum] Hellmann Feynmann forces in QE   Liang Feng Huang
• [Pw_forum] TAGS for simulate annealing   Paolo Giannozzi
• [Pw_forum] band   bhabya sahoo
• [Pw_forum] reading data with q2r.x   Andrea Dal Corso
• [Pw_forum] Unit of pp.x charge   Paolo Giannozzi
• [Pw_forum] lattice parameter ingap   Giuseppe Mattioli
• [Pw_forum] Unit of pp.x charge   WF
• [Pw_forum] convergence problems in phonon calculations   Thomas Gruber
• [Pw_forum] Hellmann Feynmann forces in QE   Stefano Baroni
• [Pw_forum] convergence problems in phonon calculations   Paolo Giannozzi
• [Pw_forum] T vs volume calculation   zafar rasheed
• [Pw_forum] el-phon calculation lambda convergence   bahadir
• [Pw_forum] T vs volume calculation   Stefano Baroni
• [Pw_forum] Help regarding Cv value using phdos   bramha pandey
• [Pw_forum] Soft exit signal has no effect (NSCF jobs will be killed by the queuing system)   Kiss, Ioan
• [Pw_forum] Soft exit signal has no effect (NSCF jobs will be killed by the queuing system)   Paolo Giannozzi
• [Pw_forum] LATTICE PARAMETER FOR InAs/GaAs QUANTUM DOT   michael onyeaju
• [Pw_forum] LATTICE PARAMETER FOR InAs/GaAs QUANTUM DOT   GAO Zhe
• [Pw_forum] Problem using SGE   Mahmoud Payami
• [Pw_forum] Defect charge transition levels in semiconductors   naphtaly moro
• [Pw_forum] Defect charge transition levels in semiconductors   Layla Martin-Samos
• [Pw_forum] about PWCOND   Yunpeng Wang
• [Pw_forum] Problem using SGE   Axel Kohlmeyer
• [Pw_forum] Problem using SGE   Mahmoud Payami
• [Pw_forum] units of psi in e-ph coupling matrix element   Ajit Vallabhaneni
• [Pw_forum] about PWCOND   Alex Smogunov
• [Pw_forum] short consultation about pseudopotentials   stepan
• [Pw_forum] short consultation about pseudopotentials   IYAD AL-QASIR
• [Pw_forum] ZB ZnO vs WZ ZnO at HSE level   giacsport at libero.it
• [Pw_forum] How to appear name of special points on the band structure graph?   Thanh Liêm Bùi
• [Pw_forum] "Inconsistent nr1, nr2, nr3 read" during e-ph coupling calculation   陶鹏
• [Pw_forum] about PWCOND   Peter Wang
• [Pw_forum] short consultation about pseudopotentials   Paolo Giannozzi
• [Pw_forum] ZB ZnO vs WZ ZnO at HSE level   Paolo Giannozzi
• [Pw_forum] R: Re: ZB ZnO vs WZ ZnO at HSE level   giacsport at libero.it
• [Pw_forum] ZB ZnO vs WZ ZnO at HSE level   hannu.komsa at epfl.ch
• [Pw_forum] phonon calculation problem   Fen Hong
• [Pw_forum] POPULATION OF CHARGE   bhabya sahoo
• [Pw_forum] (no subject)   Divya Srivastava
• [Pw_forum] POPULATION OF CHARGE   GAO Zhe
• [Pw_forum] POPULATION OF CHARGE   Giuseppe Mattioli
• [Pw_forum] regarding stress in pw.x output file   bramha pandey
• [Pw_forum] regarding stress in pw.x output file   Stefano de Gironcoli
• [Pw_forum] "Inconsistent nr1, nr2, nr3 read" during e-ph coupling calculation   Paolo Giannozzi
• [Pw_forum] units of psi in e-ph coupling matrix element   Ajit Vallabhaneni
• [Pw_forum] (no subject)   Stefano Baroni
• [Pw_forum] phonon lifetimes   Giuseppe Romano
• [Pw_forum] phonon lifetimes   Paolo Giannozzi
• [Pw_forum] units of psi in e-ph coupling matrix element   Paolo Giannozzi
• [Pw_forum] phonon calculation problem   Paolo Giannozzi
• [Pw_forum] phonon lifetimes   Lorenzo Paulatto
• [Pw_forum] phonon lifetimes   Lorenzo Paulatto
• [Pw_forum] small negative stress after optimization   bahadir
• [Pw_forum] small negative stress after optimization   Stefano Baroni
• [Pw_forum] linux   Sohail Ahmad
• [Pw_forum] regarding stress in pw.x output file   bramha pandey
• [Pw_forum] linux   Axel Kohlmeyer
• [Pw_forum] compilation error   mohamed makhyoun
• [Pw_forum] compilation error   Axel Kohlmeyer
• [Pw_forum] producing network   kazempoor at ph.iut.ac.ir
• [Pw_forum] Bulk modulus under pressure?   bahadir
• [Pw_forum] Quasi harmonic approximation   henry odhiambo
• [Pw_forum] Bulk modulus under pressure?   Stefano Baroni
• [Pw_forum] Bulk modulus under pressure?   Giuseppe Mattioli
• [Pw_forum] Problem using SGE   Mahmoud Payami
• [Pw_forum] units of psi in e-ph coupling matrix element   Ajit Vallabhaneni
• [Pw_forum] Bulk modulus under pressure?   bahadir
• [Pw_forum] Quasi harmonic approximation   naphtaly moro
• [Pw_forum] Bulk modulus under pressure?   Stefano Baroni
• [Pw_forum] Bulk modulus under pressure?   bahadir
• [Pw_forum] DC & BEC   Suza W
• [Pw_forum] DC & BEC   Axel Kohlmeyer
• [Pw_forum] identifying the phonon bands around fermi level?   bahadir
• [Pw_forum] successful installation, but segmentation fault   Liangliang HUANG
• [Pw_forum] thermal conductivity   bhabya sahoo
• [Pw_forum] HOW TO CONFIGURE ESPRESSO IN HPC CLOSTER   michael onyeaju
• [Pw_forum] HOW TO CONFIGURE ESPRESSO IN HPC CLOSTER   Carlo Nervi
• [Pw_forum] Regarding Dielectric constant calculation   bramha pandey
• [Pw_forum] successful installation, but segmentation fault   Axel Kohlmeyer
• [Pw_forum] PROBLEM RUNNING QE PARALLEL JOB   michael onyeaju
• [Pw_forum] successful installation, but segmentation fault   Liangliang HUANG
• [Pw_forum] successful installation, but segmentation fault   Axel Kohlmeyer
• [Pw_forum] (no subject)   Banafshe Noori
• [Pw_forum] PROBLEM RUNNING QE PARALLEL JOB   Axel Kohlmeyer
• [Pw_forum] scf calculation   somayeh fotohi
• [Pw_forum] scf calculation   Chan-Woo Lee
• [Pw_forum] (no subject)   Stefano Baroni
• [Pw_forum] WZ and ZB ZnO   giacsport at libero.it
• [Pw_forum] (no subject)   Banafshe Noori
• [Pw_forum] R: Re: WZ and ZB ZnO   giacsport at libero.it
• [Pw_forum] (no subject)   Stefano Baroni
• [Pw_forum] R&G space division vs K-point division   Mahmoud Payami
• [Pw_forum] a question about converter FHI_pp to UPF   Battal Gazi YALÇIN
• [Pw_forum] a question about converter FHI_pp to UPF   Mahmoud Payami
• [Pw_forum] a question about converter FHI_pp to UPF   Paolo Giannozzi
• [Pw_forum] R&G space division vs K-point division   Paolo Giannozzi
• [Pw_forum] end of self consistent calculation. No convergence has been achieved   zafar rasheed
• [Pw_forum] R&G space division vs K-point division   Mahmoud Payami Shabestari
• [Pw_forum] R&G space division vs K-point division   Mahmoud Payami Shabestari
• [Pw_forum] Hartree calculations for small molecules   Seyed Javad Hashemifar
• [Pw_forum] Hartree calculations for small molecules   Giuseppe Mattioli
• [Pw_forum] (no subject)   Axel Kohlmeyer
• [Pw_forum] Units of energy in elphon.f90   Ajit Vallabhaneni
• [Pw_forum] Units of energy in elphon.f90   Paolo Giannozzi
• [Pw_forum] end of self consistent calculation. No convergence has been achieved   Paolo Giannozzi
• [Pw_forum] Hartree calculations for small molecules   Paolo Giannozzi

Last message date: Wed Feb 29 18:30:41 CET 2012
Archived on: Wed Feb 29 18:30:44 CET 2012

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