September 2017 Archives by date

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Starting: Fri Sep 1 10:43:39 CEST 2017
Ending: Sat Sep 30 17:34:22 CEST 2017
Messages: 245

• [Pw_forum] nband for band structure calculations   Maxim Arsentev
• [Pw_forum] Environ-SCF running but not writing anything output file   Dharmendra Kumar
• [Pw_forum] open online course on Computational Materials Physics using QE   Nicola Marzari
• [Pw_forum] nband for band structure calculations   Paolo Giannozzi
• [Pw_forum] nband for band structure calculations   Максим Арсентьев
• [Pw_forum] nband for band structure calculations   Omamuyovwi Akemu
• [Pw_forum] image parallelization in dvscf and elph   Sitangshu Bhattacharya
• [Pw_forum] fix cell angle and cell parameter during geometry optimization   Maxim Arsentev
• [Pw_forum] fix cell angle and cell parameter during geometry optimization   Maxim Arsentev
• [Pw_forum] nband for band structure calculations   Максим Арсентьев
• [Pw_forum] fix cell angle and cell parameter during geometry optimization   Arles V. Gil Rebaza
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Paolo Giannozzi
• [Pw_forum] nband for band structure calculations   Lorenzo Paulatto
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Jia Chen
• [Pw_forum] nband for band structure calculations   Максим Арсентьев
• [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2   Lance Kavalsky
• [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2   Manu Hegde
• [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2   Mostafa Youssef
• [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2   Lorenzo Paulatto
• [Pw_forum] Difference in total energies (serial vs parallel) for calculations with hybrid functional using norm conserving pseudopotential: Possible bug   Paolo Giannozzi
• [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2   Malte Sachs
• [Pw_forum] Size of messages   Paolo Giannozzi
• [Pw_forum] open online course on Computational Materials Physics using QE   Ankur Taya
• [Pw_forum] Release of BURAI1.3   Satomichi Nishihara
• [Pw_forum] problem with conjuguate gradient in cp   Merlin Meheut
• [Pw_forum] Has virtual.x been updated to read upf v2?   Jingyang Wang
• [Pw_forum] Multiple bond lengths and angles on xcrysden   A. Jain
• [Pw_forum] Multiple bond lengths and angles on xcrysden   Paolo Giannozzi
• [Pw_forum] Optmizing structure without 'smearing' for Raman spectra calculation   MRUDUL M S
• [Pw_forum] Optmizing structure without 'smearing' for Raman spectra calculation   Phanikumar Pentyala
• [Pw_forum] Optmizing structure without 'smearing' for Raman spectra calculation   Paolo Giannozzi
• [Pw_forum] Problem with BURAI1.3 on windows   Uri Argaman
• [Pw_forum] Require help in Band structure calcultaion   sayan chaudhuri
• [Pw_forum] Supercell size in phonon calculations   Charlie Ruffman
• [Pw_forum] Supercell size in phonon calculations   stefano de gironcoli
• [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2   Lance Kavalsky
• [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2   Lorenzo Paulatto
• [Pw_forum] Installation question   Mahmood Naderan
• [Pw_forum] Require help in Band structure calcultaion   Tan Hengxin
• [Pw_forum] Supercell size in phonon calculations   Charlie Ruffman
• [Pw_forum] open online course on Computational Materials Physics using QE   Omosede Osafile
• [Pw_forum] Iron surfaces with molecules adsorbed give wrong KS orbital levels   Jibiao Li
• [Pw_forum] Require help in Band structure calcultaion   sayan chaudhuri
• [Pw_forum] Require help in Band structure calcultaion   Tan Hengxin
• [Pw_forum] Iron surfaces with molecules adsorbed give wrong KS orbital levels   Giuseppe Mattioli
• [Pw_forum] Installation question   Paolo Giannozzi
• [Pw_forum] The total forces of TiO2(101) surface do not converge   Andrey Chibisov
• [Pw_forum] The total forces of TiO2(101) surface do not converge   Giuseppe Mattioli
• [Pw_forum] The total forces of TiO2(101) surface do not converge   Giovanni Cantele
• [Pw_forum] Installation question   Mahmood
• [Pw_forum] QE calculations terminated with errors   Jibiao Li
• [Pw_forum] QE calculations terminated with errors   Paolo Giannozzi
• [Pw_forum] QE calculations terminated with errors   Jibiao Li
• [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update   Madhurya Chandel
• [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update   Paolo Giannozzi
• [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update   Madhurya Chandel
• [Pw_forum] How to do geometry optimization of a nanocomposites made of three component i.e. two metal nanoparticles with graphene   Madhurya Chandel
• [Pw_forum] Optimizing structure problem (symmetry )   ahmed amine
• [Pw_forum] phonon_S matrix not positive definite   Masoud Rahbar
• [Pw_forum] Installation question   Mahmood
• [Pw_forum] Issues running epsilon.x   Alexandru Georgescu
• [Pw_forum] Graphene   ankita jangir
• [Pw_forum] Graphene   Bramha Pandey
• [Pw_forum] Graphene   Ari P Seitsonen
• [Pw_forum] Graphene   Bramha Pandey
• [Pw_forum] Can't open module file 'ldau.mod'   Mahmood
• [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update   Paolo Giannozzi
• [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update   Madhurya Chandel
• [Pw_forum] Can't open module file 'ldau.mod'   Mahmood
• [Pw_forum] Can't open module file 'ldau.mod'   Paolo Giannozzi
• [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update   Paolo Giannozzi
• [Pw_forum] Looking for fft headers   Mahmood
• [Pw_forum] Convergence with and without U parameter   Phanikumar Pentyala
• [Pw_forum] Can't open module file 'ldau.mod'   Mahmood
• [Pw_forum] Looking for fft headers   Paolo Giannozzi
• [Pw_forum] Convergence with and without U parameter   Phanikumar Pentyala
• [Pw_forum] Looking for fft headers   Mahmood
• [Pw_forum] Applying vdW to only part of a system   Ian Shuttleworth
• [Pw_forum] Applying vdW to only part of a system   Evren Ataman
• [Pw_forum] Applying vdW to only part of a system   Giuseppe Mattioli
• [Pw_forum] Looking for fft headers   Mahmood
• [Pw_forum] Can't open module file 'ldau.mod'   Mahmood
• [Pw_forum] Issues running epsilon.x   Manu Hegde
• [Pw_forum] Looking for fft headers   Paolo Giannozzi
• [Pw_forum] Can't open module file 'ldau.mod'   Paolo Giannozzi
• [Pw_forum] Applying vdW to only part of a system   Alberto Otero de la Roza
• [Pw_forum] Optimizing structure problem (symmetry )   ahmed amine
• [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2   Lance Kavalsky
• [Pw_forum] Convergence issue   Eleftheria Gkogkosi
• [Pw_forum] Looking for fft headers   Mahmood Naderan
• [Pw_forum] Looking for fft headers   Paolo Giannozzi
• [Pw_forum] Applying vdW to only part of a system   Tone Kokalj
• [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update   Madhurya Chandel
• [Pw_forum] Applying vdW to only part of a system   Ian Shuttleworth
• [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update   Madhurya Chandel
• [Pw_forum] Looking for fft headers   Mahmood Naderan
• [Pw_forum] Applying vdW to only part of a system   Matthieu Fortin-Deschênes
• [Pw_forum] Looking for fft headers   Paolo Giannozzi
• [Pw_forum] Applying vdW to only part of a system   Alberto Otero de la Roza
• [Pw_forum] Looking for fft headers   Mahmood Naderan
• [Pw_forum] Static build   Mahmood Naderan
• [Pw_forum] confused about the unit of esm   balabi
• [Pw_forum] confused about the unit of esm   Jiayong Zhang
• [Pw_forum] confused about the unit of esm   balabi
• [Pw_forum] Structural changes during vc-relax under pressure   Subhodip Chatterjee
• [Pw_forum] ESM and tefield   Michele Re Fiorentin
• [Pw_forum] ESM and tefield   Paolo Giannozzi
• [Pw_forum] ESM and tefield   Thomas Brumme
• [Pw_forum] ESM and tefield   Michele Re Fiorentin
• [Pw_forum] ESM and tefield   Thomas Brumme
• [Pw_forum] ESM and tefield   Paolo Giannozzi
• [Pw_forum] ESM and tefield   Michele Re Fiorentin
• [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen   Madhurya Chandel
• [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen   Stefano de Gironcoli
• [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen   Madhurya Chandel
• [Pw_forum] BURAI1.3 for Ubuntu   Satomichi Nishihara
• [Pw_forum] Convergence issue   Paolo Giannozzi
• [Pw_forum] Convergence issue   Paolo Giannozzi
• [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update   Paolo Giannozzi
• [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2   Paolo Giannozzi
• [Pw_forum] TR: ibrav=2 and space_group=202: input coordinate missunderstood   Musil Félix
• [Pw_forum] ibrav=2 and space_group=202: input coordinate misunderstood   Musil Félix
• [Pw_forum] Tetrahedron and alpha2f.x problem   Hüseyin Yasin Uzunok
• [Pw_forum] ibrav=2 and space_group=202: input coordinate misunderstood   Paolo Giannozzi
• [Pw_forum] ibrav=2 and space_group=202: input coordinate misunderstood   Musil Félix
• [Pw_forum] Convergence with and without U parameter   Phanikumar Pentyala
• [Pw_forum] Tetrahedron and alpha2f.x problem   Mitsuaki Kawamura
• [Pw_forum] ibrav=2 and space_group=202: input coordinate misunderstood   Tone Kokalj
• [Pw_forum] why k point parallelization -npool is so slow?   balabi
• [Pw_forum] ph.x nimage parallelization gives several blank output files   balabi
• [Pw_forum] Convergence with and without U parameter   Lorenzo Paulatto
• [Pw_forum] Tetrahedron and alpha2f.x problem   Hüseyin Yasin Uzunok
• [Pw_forum] Tetrahedron and alpha2f.x problem   Mitsuaki Kawamura
• [Pw_forum] Tetrahedron and alpha2f.x problem   Hüseyin Yasin Uzunok
• [Pw_forum] ibrav=2 and space_group=202: input coordinate misunderstood   Musil Félix
• [Pw_forum] Role of awin for macroscopic average calculation   shashi bhusan mishra
• [Pw_forum] Role of awin for macroscopic average calculation   Paolo Giannozzi
• [Pw_forum] Role of awin for macroscopic average calculation   shashi bhusan mishra
• [Pw_forum] unsubscription   Maha Alattas
• [Pw_forum] Tetrahedron and alpha2f.x problem   Hüseyin Yasin Uzunok
• [Pw_forum] Pw_forum Digest, Vol 122, Issue 16   Phanikumar Pentyala
• [Pw_forum] wannier_ham /CRASH   nazari at iasbs.ac.ir
• [Pw_forum] wannier_ham /CRASH   nazari at iasbs.ac.ir
• [Pw_forum] Tetrahedron and alpha2f.x problem   Mitsuaki Kawamura
• [Pw_forum] Pw_forum Digest, Vol 122, Issue 16   Lorenzo Paulatto
• [Pw_forum] wannier_ham /CRASH   Paolo Giannozzi
• [Pw_forum] ph.x nimage parallelization gives several blank output files   balabi
• [Pw_forum] why k point parallelization -npool is so slow?   balabi
• [Pw_forum] why k point parallelization -npool is so slow?   Paolo Giannozzi
• [Pw_forum] ph.x nimage parallelization gives several blank output files   Andrea Dal Corso
• [Pw_forum] why k point parallelization -npool is so slow?   balabi
• [Pw_forum] About Magnetic Moment   Omamuyovwi Akemu
• [Pw_forum] ph.x nimage parallelization gives several blank output files   balabi
• [Pw_forum] Space Group Issue   Amar Singh
• [Pw_forum] Space Group Issue   Paolo Giannozzi
• [Pw_forum] Space Group Issue   Amar Singh
• [Pw_forum] Space Group Issue   Amar Singh
• [Pw_forum] Space Group not generating al atoms   Amar Singh
• [Pw_forum] [QE-GPU] qe version and gpu model   Stefano Prina
• [Pw_forum] [QE-GPU] qe version and gpu model   Paolo Giannozzi
• [Pw_forum] [QE-GPU] qe version and gpu model   Axel Kohlmeyer
• [Pw_forum] Space Group Issue   Paolo Giannozzi
• [Pw_forum] [QE-GPU] qe version and gpu model   Stefano Prina
• [Pw_forum] [QE-GPU] qe version and gpu model   fabricio
• [Pw_forum] KGEC   Paolo Giannozzi
• [Pw_forum] Space Group Issue     Amar Singh
• [Pw_forum] Space Group Issue   Paolo Giannozzi
• [Pw_forum] [QE-GPU] qe version and gpu model   Paolo Giannozzi
• [Pw_forum] why k point parallelization -npool is so slow?   balabi
• [Pw_forum] why k point parallelization -npool is so slow?   balabi
• [Pw_forum] why k point parallelization -npool is so slow?   Sitangshu Bhattacharya
• [Pw_forum] why k point parallelization -npool is so slow?   Paolo Giannozzi
• [Pw_forum] BFGS relaxation ignoring forc_conv_thr   Leonid Kahle
• [Pw_forum] [QE-GPU] qe version and gpu model   Borelli Marco
• [Pw_forum] MaX PRIZE FOR FRONTIER HPC APPLICATIONS IN MATERIALS RESEARCH - 2017   Stefano Baroni
• [Pw_forum] BFGS relaxation ignoring forc_conv_thr   Paolo Giannozzi
• [Pw_forum] Quantum espresso error   Anindya Bose
• [Pw_forum] BFGS relaxation ignoring forc_conv_thr   Leonid Kahle
• [Pw_forum] awin in average.x input for 2d monolayer graphene and bilayer Mos2/graphene systems   sufyan
• [Pw_forum] confusion about tot_charge   balabi
• [Pw_forum] Wannier function   mansourehp at gmail.com
• [Pw_forum] inconsistent quadrupolar coupling from gipaw calculation   Jia Chen
• [Pw_forum] [QE-GPU] qe version and gpu model   fabricio
• [Pw_forum] Fwd: phonon calculation   Suchitra Kumari
• [Pw_forum] Planner average charge density difference calculations   Amrit Sarmah
• [Pw_forum] The phonon code with two fermi energies is not available for metals   Gul Rahman
• [Pw_forum] Planner average charge density difference calculations   Manjusha Chugh
• [Pw_forum] Fwd: phonon calculation   Lorenzo Paulatto
• [Pw_forum] NMR Gipaw Calculations   Ambrozio
• [Pw_forum] Help With Bandstructure Calculation   Aaditya Hambarde
• [Pw_forum] Help With Bandstructure Calculation   Stefano de Gironcoli
• [Pw_forum] Wannier function   Andrea Ferretti
• [Pw_forum] error during scf calculation   Dhaval Satikunvar
• [Pw_forum] NMR Gipaw Calculations   Davide Ceresoli
• [Pw_forum] Pw_forum Digest, Vol 122, Issue 22   Aaditya Hambarde
• [Pw_forum] NMR Gipaw Calculations   Ambrozio
• [Pw_forum] NMR Gipaw Calculations   Davide Ceresoli
• [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in QE-GPU-5.4.0   Phanikumar Pentyala
• [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in QE-GPU-5.4.0   Paolo Giannozzi
• [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in QE-GPU-5.4.0   Phanikumar Pentyala
• [Pw_forum] [QE-GPU] Bug regarding use of INTEL compilers in QE-GPU-5.4.0   Paolo Giannozzi
• [Pw_forum] Bug regarding use of INTEL compilers in QE-GPU-5.4.0   Phanikumar Pentyala
• [Pw_forum] SCAN + rVV10   Claudio Antonio Perottoni
• [Pw_forum] SCAN + rVV10   Paolo Giannozzi
• [Pw_forum] phonon calculation   Suchitra Kumari
• [Pw_forum] phonon calculation   Lorenzo Paulatto
• [Pw_forum] Homo-Lumo and charge transfer   Ubaid Mohd
• [Pw_forum] HELP......!!!!!!!!!!   PRATIK DAS
• [Pw_forum] HELP......!!!!!!!!!!   Satomichi Nishihara
• [Pw_forum] shape of real space wave functions in wfc2kr   Jacopo Simoni
• [Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC   VineetKumar Pandey
• [Pw_forum] Error in routine Invmat (1) : error in DGETRF   Amar Singh
• [Pw_forum] Fwd: shape of real space wave functions in wfc2kr   Jacopo Simoni
• [Pw_forum] Fwd: shape of real space wave functions in wfc2kr   Lorenzo Paulatto
• [Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC   Paolo Giannozzi
• [Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC   Prasenjit Ghosh
• [Pw_forum] Phonon calculations stooped with an error   Jibiao Li
• [Pw_forum] Phonon calculations stooped with an error   Paolo Giannozzi
• [Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC   Paolo Giannozzi
• [Pw_forum] Error in routine Invmat (1) : error in DGETRF   Paolo Giannozzi
• [Pw_forum] NEB calculations stopped at the beginning   Jibiao Li
• [Pw_forum] NEB calculations stopped at the beginning   Giuseppe Mattioli
• [Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC   Prasenjit Ghosh
• [Pw_forum] Raman activities with QE   Leonid Kahle
• [Pw_forum] Fwd: Fwd: shape of real space wave functions in wfc2kr   Jacopo Simoni
• [Pw_forum] Fwd: Fwd: shape of real space wave functions in wfc2kr   Lorenzo Paulatto
• [Pw_forum] Structuring CELL_PARAMETER   Omamuyovwi Akemu
• [Pw_forum] Fwd: Fwd: shape of real space wave functions in wfc2kr   Jacopo Simoni
• [Pw_forum] Structuring CELL_PARAMETER   Isaiah Moses
• [Pw_forum] Structuring CELL_PARAMETER   Lorenzo Paulatto
• [Pw_forum] LO-TO splitting in matdyn and dynmat   Uri Argaman
• [Pw_forum] Structuring CELL_PARAMETER   Omamuyovwi Akemu
• [Pw_forum] Structuring CELL_PARAMETER   Omamuyovwi Akemu
• [Pw_forum] structuring CELL_PARAMETER   Omamuyovwi Akemu
• [Pw_forum] structuring CELL_PARAMETER   Lorenzo Paulatto
• [Pw_forum] error compiling QE 6.2-rc   alberto
• [Pw_forum] Activate properties option in xcrysden to check structural parameters   Madhurya Chandel
• [Pw_forum] Activate properties option in xcrysden to check structural parameters   Matic Poberznik
• [Pw_forum] Activate properties option in xcrysden to check structural parameters   Madhurya Chandel
• [Pw_forum] error compiling QE 6.2-rc   Mahmoud Payami Shabestari
• [Pw_forum] error compiling QE 6.2-rc   Paolo Giannozzi
• [Pw_forum] Qe 6.1 in webmo   Giussepi Ali Jhonatan Mamani Paco
• [Pw_forum] electronic free energy   Masoud Rahbar
• [Pw_forum] electronic free energy   Nicola Marzari
• [Pw_forum] How can vc-relax nanosheet that will fall apart or would be bulk?   khadije alvani

Last message date: Sat Sep 30 17:34:22 CEST 2017
Archived on: Wed Feb 28 11:16:25 CET 2018

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