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• 2012/11/05 [Pw_forum] convergence of SCF calculation of C6H8 Paolo Giannozzi
• 2012/11/05 [Pw_forum] Relaxtion Lorenzo Paulatto
• 2012/11/05 [Pw_forum] convergence of SCF calculation of C6H8 Ruibin Liu
• 2012/11/05 [Pw_forum] scf_must_converge Lorenzo Paulatto
• 2012/11/05 [Pw_forum] Input file for pawplot.x Bramha Pandey
• 2012/11/05 [Pw_forum] Input file for pawplot.x Paolo Giannozzi
• 2012/11/05 [Pw_forum] Input file for pawplot.x Bramha Pandey
• 2012/11/05 [Pw_forum] phonon: definition of dynamical matrix and the printed out omega in phonon Paolo Giannozzi
• 2012/11/05 [Pw_forum] phonon: definition of dynamical matrix and the printed out omega in phonon Paolo Giannozzi
• 2012/11/05 [Pw_forum] the smooth step function vc-relax Paolo Giannozzi
• 2012/11/05 [Pw_forum] Convergence test w.r.t 'tr2_ph' Paolo Giannozzi
• 2012/11/05 [Pw_forum] scf_must_converge Paolo Giannozzi
• 2012/11/05 [Pw_forum] convergence of SCF calculation of C6H8 Paolo Giannozzi
• 2012/11/05 [Pw_forum] ph.x - nat_todo option: 13 ions to be displaced, but 243 modes calculated Paolo Giannozzi
• 2012/11/05 [Pw_forum] How to suppress data files in prefix.save Paolo Giannozzi
• 2012/11/05 [Pw_forum] How to ouput Eigenfunction/Eigenvectors in band calculations Paolo Giannozzi
• 2012/11/04 [Pw_forum] How to ouput Eigenfunction/Eigenvectors in band calculations Simon Zapalowicz
• 2012/11/04 [Pw_forum] School for Quantum ESPRESSO developers Paolo Giannozzi
• 2012/11/04 [Pw_forum] How to suppress data files in prefix.save Bo Qiu
• 2012/11/03 [Pw_forum] convergence of SCF calculation of C6H8 Axel Kohlmeyer
• 2012/11/03 [Pw_forum] convergence of SCF calculation of C6H8 Masoud
• 2012/11/03 [Pw_forum] ph.x - nat_todo option: 13 ions to be displaced, but 243 modes calculated Antonio
• 2012/11/03 [Pw_forum] Collect irreps on q != Gamma Paolo Giannozzi
• 2012/11/02 [Pw_forum] Convergence test w.r.t 'tr2_ph' Kyeong-hyun Park
• 2012/11/02 [Pw_forum] convergence of SCF calculation of C6H8 Ruibin Liu
• 2012/11/02 [Pw_forum] convergence of SCF calculation of C6H8 Axel Kohlmeyer
• 2012/11/02 [Pw_forum] convergence of SCF calculation of C6H8 Ruibin Liu
• 2012/11/02 [Pw_forum] scf_must_converge Davide Ceresoli
• 2012/11/02 [Pw_forum] scf_must_converge florence liu
• 2012/11/02 [Pw_forum] ph.x - nat_todo option: 13 ions to be displaced, but 243 modes calculated Antonio
• 2012/11/02 [Pw_forum] scf_must_converge Sonu Kumar
• 2012/11/02 [Pw_forum] scf_must_converge Ari P Seitsonen
• 2012/11/02 [Pw_forum] Collect irreps on q != Gamma Silvia Bahmann
• 2012/11/02 [Pw_forum] scf_must_converge Davide Tiana
• 2012/11/02 [Pw_forum] scf_must_converge Bramha Pandey
• 2012/11/02 [Pw_forum] scf_must_converge florence liu
• 2012/11/02 [Pw_forum] scf_must_converge Davide Ceresoli
• 2012/11/02 [Pw_forum] scf_must_converge Bramha Pandey
• 2012/11/02 [Pw_forum] scf_must_converge florence liu
• 2012/11/01 [Pw_forum] the smooth step function vc-relax Yongsheng Zhang
• 2012/11/01 [Pw_forum] Relaxation Axel Kohlmeyer
• 2012/11/01 [Pw_forum] Relaxation Sakhrawi Taoufek
• 2012/11/01 [Pw_forum] Relaxtion Sakhrawi Taoufek
• 2012/10/31 [Pw_forum] Energy keeps going down Bramha Pandey
• 2012/10/31 [Pw_forum] Energy keeps going down david furman
• 2012/10/31 [Pw_forum] Frozen atomic coordinates on phonon calculations:references Davide Tiana
• 2012/10/30 [Pw_forum] phonon: definition of dynamical matrix and the printed out omega in phonon MMS
• 2012/10/30 [Pw_forum] Primitive unitcell Sonu Kumar
• 2012/10/30 [Pw_forum] Primitive unitcell Stefano de Gironcoli
• 2012/10/30 [Pw_forum] Primitive unitcell David Furman
• 2012/10/30 [Pw_forum] Frozen atomic coordinates on phonon calculations: references Antonio
• 2012/10/30 [Pw_forum] (no subject) Antonio
• 2012/10/30 [Pw_forum] qe-forge server down 6th november Layla Martin-Samos
• 2012/10/30 [Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run Bramha Pandey
• 2012/10/30 [Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run Paolo Giannozzi
• 2012/10/29 [Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run Bramha Pandey
• 2012/10/29 [Pw_forum] HYBRID XC not allowed in non-scf calculations Layla Martin-Samos
• 2012/10/29 [Pw_forum] HYBRID XC not allowed in non-scf calculations Eduardo Ariel Menendez Proupin
• 2012/10/29 [Pw_forum] PBE-US-pseudopotential Layla Martin-Samos
• 2012/10/29 [Pw_forum] PBE-US-pseudopotential Stefano de Gironcoli
• 2012/10/29 [Pw_forum] Transmission Gabriele Sclauzero
• 2012/10/28 [Pw_forum] PBE-US-pseudopotential Prasenjit Ghosh
• 2012/10/28 [Pw_forum] PBE-US-pseudopotential Paresh Chandra Rout
• 2012/10/28 [Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run Bramha Pandey
• 2012/10/28 [Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run Filippo Spiga
• 2012/10/28 [Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run Bramha Pandey
• 2012/10/28 [Pw_forum] Transmission Amir hosseini
• 2012/10/27 [Pw_forum] Error to run cppp.x for post processing of cp run Bramha Pandey
• 2012/10/27 [Pw_forum] Error to run cppp.x for post processing of cp run Paolo Giannozzi
• 2012/10/27 [Pw_forum] Error to run cppp.x for post processing of cp run Bramha Pandey
• 2012/10/27 [Pw_forum] K_POINTS and Monkhorst-pack grids (nq1,nq2,nq3) Paolo Giannozzi
• 2012/10/27 [Pw_forum] K_POINTS and Monkhorst-pack grids (nq1,nq2,nq3) Ker Park
• 2012/10/27 [Pw_forum] CIF to PWSCF Martin
• 2012/10/27 [Pw_forum] Questions about the DFPT review paper Stefano Baroni
• 2012/10/27 [Pw_forum] Questions about the DFPT review paper Stefano Baroni
• 2012/10/27 [Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure Stefano Baroni
• 2012/10/26 [Pw_forum] (no subject) Bramha Pandey
• 2012/10/26 [Pw_forum] (no subject) Paresh Chandra Rout
• 2012/10/26 [Pw_forum] Bamidele Ibrahim Adetunji wants to share new pictures with you Bamidele Ibrahim Adetunji
• 2012/10/26 [Pw_forum] phonon branch sorting Derek Stewart
• 2012/10/26 [Pw_forum] CIF to PWSCF Eduardo Ariel Menendez Proupin
• 2012/10/26 [Pw_forum] EPW package used with QE Elie M
• 2012/10/26 [Pw_forum] IMPORTANT: QE Open Invitation to Contribute Kucukbenli Emine
• 2012/10/26 [Pw_forum] EPW package used with QE Layla Martin-Samos
• 2012/10/26 [Pw_forum] EPW package used with QE Marci
• 2012/10/26 [Pw_forum] EPW package used with QE Elie M
• 2012/10/26 [Pw_forum] Phonon DOS per polarization Lorenzo Paulatto
• 2012/10/26 [Pw_forum] two conventions in postprocessing pp.x Paolo Giannozzi
• 2012/10/26 [Pw_forum] two conventions in postprocessing pp.x Cristian Degli Esposti Boschi
• 2012/10/26 [Pw_forum] Questions about the DFPT review paper Lorenzo Paulatto
• 2012/10/26 [Pw_forum] CIF to PWSCF mousumi uk
• 2012/10/25 [Pw_forum] Phonon DOS per polarization Bo Qiu
• 2012/10/25 [Pw_forum] Questions about the DFPT review paper Caloma Trumica
• 2012/10/25 [Pw_forum] Phonon DOS per polarization Lorenzo Paulatto
• 2012/10/25 [Pw_forum] cpmd2upf sodium pseudopotentials Paolo Giannozzi
• 2012/10/25 [Pw_forum] cartesian (angstrom) to alat units Ari P Seitsonen
• 2012/10/25 [Pw_forum] cartesian (angstrom) to alat units Gisela Bocan
• 2012/10/25 [Pw_forum] cartesian (angstrom) to alat units Bodiford, Nelli K
• 2012/10/25 [Pw_forum] cartesian (angstrom) to alat units David Furman
• 2012/10/25 [Pw_forum] cpmd2upf sodium pseudopotentials Ananya Mondal
• 2012/10/25 [Pw_forum] CIF to PWSCF Carlo Nervi
• 2012/10/25 [Pw_forum] Phonon DOS per polarization Bo Qiu
• 2012/10/25 [Pw_forum] HYBRID XC not allowed in non-scf calculations Layla Martin-Samos
• 2012/10/25 [Pw_forum] HYBRID XC not allowed in non-scf calculations Simon Binnie
• 2012/10/25 [Pw_forum] CIF to PWSCF Yue-Wen Fang
• 2012/10/25 [Pw_forum] HYBRID XC not allowed in non-scf calculations Layla Martin-Samos
• 2012/10/25 [Pw_forum] HYBRID XC not allowed in non-scf calculations Eduardo Ariel Menendez Proupin
• 2012/10/25 [Pw_forum] calculate equation of state in Quantum Espresso Layla Martin-Samos
• 2012/10/24 [Pw_forum] CIF to PWSCF Paolo Giannozzi
• 2012/10/24 [Pw_forum] Pseudopotentials for Praseodymium Paolo Giannozzi
• 2012/10/24 [Pw_forum] Pseudopotentials for Praseodymium W2AGZ
• 2012/10/24 [Pw_forum] Questions about the DFPT review paper Caloma Trumica
• 2012/10/24 [Pw_forum] average.x pari shok
• 2012/10/24 [Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure Tram Bui
• 2012/10/24 [Pw_forum] calculate equation of state in Quantum Espresso David Furman
• 2012/10/24 [Pw_forum] CIF to PWSCF Ben Palmer
• 2012/10/24 [Pw_forum] band structure in noncollinear calculation Peng Chen
• 2012/10/24 [Pw_forum] New espresso-5.0.1-GPU (build2) available for download Filippo Spiga
• 2012/10/24 [Pw_forum] XSpectra hybrid functional Giuseppe Mattioli
• 2012/10/24 [Pw_forum] XSpectra hybrid functional Matteo Calandra
• 2012/10/24 [Pw_forum] Problem running NEB Giovanni La Penna
• 2012/10/24 [Pw_forum] Problem running NEB Paolo Giannozzi
• 2012/10/24 [Pw_forum] Problem running NEB Giovanni La Penna
• 2012/10/24 [Pw_forum] XSpectra hybrid functional Giuseppe Mattioli
• 2012/10/24 [Pw_forum] Pw_forum Digest, Vol 64, Issue 59 Amir hosseini
• 2012/10/24 [Pw_forum] Landauer approach Nicola Marzari
• 2012/10/23 [Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure Stefano Baroni
• 2012/10/23 [Pw_forum] Question Stefano Baroni
• 2012/10/23 [Pw_forum] Landauer approach Stefano Baroni
• 2012/10/23 [Pw_forum] Projected DOS in noncollinear calculation Stefano Baroni
• 2012/10/23 [Pw_forum] band structure in noncollinear calculation Stefano Baroni
• 2012/10/23 [Pw_forum] SCF convergence test - iteration Stefano Baroni
• 2012/10/23 [Pw_forum] XSpectre hybrid functional Matteo Calandra
• 2012/10/23 [Pw_forum] xspectra - forrtl: severe (43) Matteo Calandra
• 2012/10/23 [Pw_forum] Pw_forum Digest, Vol 64, Issue 57 Feng Tian
• 2012/10/23 [Pw_forum] Questions regarding the K-points for an SCF calculation includes two different crystal structure Tram Bui
• 2012/10/23 [Pw_forum] Question Pablo García Risueño
• 2012/10/23 [Pw_forum] Question Layla Martin-Samos
• 2012/10/23 [Pw_forum] Pw_forum Digest, Vol 64, Issue 56 N H Joshi
• 2012/10/23 [Pw_forum] Question Pablo García Risueño
• 2012/10/23 [Pw_forum] Hybrid functional & frl PP Jianpeng Liu
• 2012/10/23 [Pw_forum] Landauer approach Amir hosseini
• 2012/10/23 [Pw_forum] Can QE do XANES calculations using hybrid functionals Giuseppe Mattioli
• 2012/10/23 [Pw_forum] xspectra - forrtl: severe (43): file name specification error, unit 14 Paolo Giannozzi
• 2012/10/23 [Pw_forum] Question Layla Martin-Samos
• 2012/10/23 [Pw_forum] Question Pablo García Risueño
• 2012/10/22 [Pw_forum] Projected DOS in noncollinear calculation Peng Chen
• 2012/10/22 [Pw_forum] Can QE do XANES calculations using hybrid functionals Feng Tian
• 2012/10/22 [Pw_forum] Can QE do XANES calculations using hybrid functionals Feng Tian
• 2012/10/22 [Pw_forum] xspectra - forrtl: severe (43): file name specification error, unit 14 [email protected]
• 2012/10/22 [Pw_forum] band structure in noncollinear calculation Peng Chen
• 2012/10/22 [Pw_forum] Problem running calculation in version 5.0.1 Paolo Giannozzi
• 2012/10/22 [Pw_forum] SCF convergence test - iteration Layla Martin-Samos
• 2012/10/22 [Pw_forum] Hybrid functionals& Wannierisation Jianpeng Liu
• 2012/10/22 [Pw_forum] Hybrid functionals& Wannierisation Dmitry Korotin
• 2012/10/22 [Pw_forum] Hybrid functionals& Wannierisation Jianpeng Liu
• 2012/10/21 [Pw_forum] Problem running calculation in version 5.0.1 Bramha Pandey
• 2012/10/21 [Pw_forum] Problem running calculation in version 5.0.1 N H Joshi
• 2012/10/21 [Pw_forum] SCF convergence test - iteration Ker Park
• 2012/10/21 [Pw_forum] Problem running calculations in version 5.0.1 Stefano de Gironcoli
• 2012/10/21 [Pw_forum] IFCs and Difference between unit cell and supercell Jingjie Zhang
• 2012/10/21 [Pw_forum] IFCs and Difference between unit cell and supercell Stefano Baroni
• 2012/10/20 [Pw_forum] IFCs and Difference between unit cell and supercell karan deep
• 2012/10/20 [Pw_forum] Problem running calculations in version 5.0.1 Bramha Pandey
• 2012/10/20 [Pw_forum] SCF converges to different total magnetization values. Yura Vishnevskiy
• 2012/10/20 [Pw_forum] IFCs and Difference between unit cell and supercell Paolo Giannozzi
• 2012/10/20 [Pw_forum] IFCs and Difference between unit cell and supercell Lorenzo Paulatto
• 2012/10/20 [Pw_forum] IFCs and Difference between unit cell and supercell karan deep
• 2012/10/20 [Pw_forum] Problem running calculations in version 5.0.1 N H Joshi
• 2012/10/20 [Pw_forum] Problem running calculations in version 5.0.1 Sonu Kumar
• 2012/10/20 [Pw_forum] Problem running calculations in version 5.0.1 N H Joshi
• 2012/10/19 [Pw_forum] Some questions about vibrational modes Torstein Fjermestad
• 2012/10/19 [Pw_forum] SCF converges to different total magnetization values. Paolo Giannozzi
• 2012/10/19 [Pw_forum] IFCs and Difference between unit cell and supercell Paolo Giannozzi
• 2012/10/19 [Pw_forum] SCF converges to different total magnetization values. Yury Vishnevskiy
• 2012/10/19 [Pw_forum] The jobs always cut after couple iterations Lorenzo Paulatto
• 2012/10/19 [Pw_forum] The jobs always cut after couple iterations Ihsan Erikat
• 2012/10/19 [Pw_forum] Phonons in antiferromagnatic materials karan deep
• 2012/10/18 [Pw_forum] Calculating Work function of a nanoribbon Peeyush Agarwal
• 2012/10/18 [Pw_forum] IFCs and Difference between unit cell and supercell Jingjie Zhang
• 2012/10/18 [Pw_forum] Error: At line 230 of file bands_FS.f90 (unit = 5, file = 'stdin') Paolo Giannozzi
• 2012/10/17 [Pw_forum] work-function Saeedeh S Ravandi
• 2012/10/17 [Pw_forum] pseudopotential Mohua Bhattacharya
• 2012/10/17 [Pw_forum] very strange compilation error on a bluegene machine Giuseppe Mattioli
• 2012/10/17 [Pw_forum] very strange compilation error on a bluegene machine Axel Kohlmeyer
• 2012/10/17 [Pw_forum] very strange compilation error on a bluegene machine Giuseppe Mattioli
• 2012/10/17 [Pw_forum] Meatl USPP and light impurity atom Darío Fdez-Pello Lois
• 2012/10/16 [Pw_forum] ph.x high I/O frequency Paolo Giannozzi
• 2012/10/16 [Pw_forum] Rotation matrix Stefano de Gironcoli
• 2012/10/16 [Pw_forum] example problems Paolo Giannozzi
• 2012/10/16 [Pw_forum] example problems Andrea Dal Corso
• 2012/10/16 [Pw_forum] ph.x high I/O frequency Jiseok Kim
• 2012/10/16 [Pw_forum] Rotation matrix Caloma Trumica
• 2012/10/16 [Pw_forum] example problems David Strubbe
• 2012/10/16 [Pw_forum] pseudopotential Stefano Baroni
• 2012/10/16 [Pw_forum] pseudopotential Paolo Giannozzi
• 2012/10/16 [Pw_forum] pseudopotential Mohua Bhattacharya
• 2012/10/16 [Pw_forum] About restarting ph.x calculation William Parker
• 2012/10/16 [Pw_forum] charge density units? Gisela Bocan
• 2012/10/16 [Pw_forum] Fwd: SCF with PBE0 missing files Giuseppe Mattioli

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