January 2016 Archives by author

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Starting: Fri Jan 1 17:26:33 CET 2016
Ending: Sun Jan 31 21:03:08 CET 2016
Messages: 272

• [Pw_forum] visualization of wave-functions   SKLENARD Benoit 242444
• [Pw_forum] XCRYSDEN Primitive cell: Reg   Suresh A
• [Pw_forum] Band structure calculation:Reg   Suresh A
• [Pw_forum] Band structure calculation:Reg   Suresh A
• [Pw_forum] Quantum ESPRESSO Support on gaming cards and on Xeon Phi Co-processor   Fabio Affinito
• [Pw_forum] Error running thermo examples   Ridwan Agbaoye
• [Pw_forum] Calculating stable lattice parameter for non-cubic structure   Ridwan Agbaoye
• [Pw_forum] Elastic constant for monoclinic structure crystal lattice   Ridwan Agbaoye
• [Pw_forum] Atomic position for Vc-relax   Ridwan Agbaoye
• [Pw_forum] Error in routine punch_band_2d (1): Problems with k points   Youssef Aharbil
• [Pw_forum] band structure (.xmgr) divided into 3 diff parts   Sohail Ahmad
• [Pw_forum] ISSUES WITH BANDS CALCULATION   Omamuyovwi Akemu
• [Pw_forum] "Lanczos.x with k-point algorithm"   Sajid Ali
• [Pw_forum] "Lanczos.x with k-point algorithm"   Sajid Ali
• [Pw_forum] "Lanczos.x with k-point algorithm"   Sajid Ali
• [Pw_forum] "Lanczos.x with k-point algorithm"   Sajid Ali
• [Pw_forum] "Lanczos.x with k-point algorithm"   Sajid Ali
• [Pw_forum] "Lanczos.x with k-point algorithm"   Sajid Ali
• [Pw_forum] Ecutwfc question   Alan J. R. Ambrozio
• [Pw_forum] error in routine cdiaghg   Amitha
• [Pw_forum] System Relaxation Containing Charged_molcule   Oliviero Andreussi
• [Pw_forum] Environ-0.2 support Born-Oppenheimer MD ?   Oliviero Andreussi
• [Pw_forum] Help   Albert Aniagyei
• [Pw_forum] Frozen phonon calculation using supercell in diamond structure   Uri Argaman
• [Pw_forum] Atomic occupation   Hooman Yaghoobnejad Asl
• [Pw_forum] response function   Eliya Asmani
• [Pw_forum] turboEELS code   Eliya Asmani
• [Pw_forum] install errors   Mike Atambo
• [Pw_forum] Binding Energy   Mohssine El Bachra
• [Pw_forum] Calculation along different directions in bulk   Amreen Bano
• [Pw_forum] Possible bug in QE 5.3.0 band group parallelization   Taylor Barnes
• [Pw_forum] Possible bug in QE 5.3.0 band group parallelization   Taylor Barnes
• [Pw_forum] NEB Image Continuity   Vic Bermudez
• [Pw_forum] (no subject)   Pascal Boulet
• [Pw_forum] install errors   Giovanni Cantele
• [Pw_forum] compilation issue, QE 5.3.0   Giovanni Cantele
• [Pw_forum] compilation issue, QE 5.3.0   Giovanni Cantele
• [Pw_forum] ISSUES WITH BANDS CALCULATION   Giovanni Cantele
• [Pw_forum] ISSUES WITH BANDS CALCULATION   Giovanni Cantele
• [Pw_forum] ISSUES WITH BANDS CALCULATION   Giovanni Cantele
• [Pw_forum] About Surface energy convergence   Giovanni Cantele
• [Pw_forum] Binding Energy   Giovanni Cantele
• [Pw_forum] Regarding symmetry of 2D materials with substitution   Giovanni Cantele
• [Pw_forum] Fw: band structure issue   Giovanni Cantele
• [Pw_forum] band structure (.xmgr) divided into 3 diff parts   Giovanni Cantele
• [Pw_forum] average.x segmentation fault   Giovanni Cantele
• [Pw_forum] average.x segmentation fault   Giovanni Cantele
• [Pw_forum] Regarding symmetry of 2D materials with substitution   Giovanni Cantele
• [Pw_forum] K-point of silicene   Andrey Chibisov
• [Pw_forum] LDA+U+Phonons in QE 5.3.0   Matteo Cococcioni
• [Pw_forum] forces in full LDA+U scheme are not yet implemented   Matteo Cococcioni
• [Pw_forum] Band structure of MoS2 monolayer under static electric field   Kanak Datta
• [Pw_forum] Band structure of MoS2 monolayer under static electric field   Kanak Datta
• [Pw_forum] Electric Field in Multilayer TMDC Materials   Kanak Datta
• [Pw_forum] Electron affinity calculation using Quantum Espresso   Kanak Datta
• [Pw_forum] gipaw impossible value for nrc   Tiana Davide
• [Pw_forum] gipaw impossible value for nrc [SOLVED]   Tiana Davide
• [Pw_forum] exx fft grid not compatible with the smooth fft grid   Tiana Davide
• [Pw_forum] Fwd:   Joydev De
• [Pw_forum] Energy variations in noncolin-constrain_total.in with OpenMP & MKL   Reinaldo Pis Diez
• [Pw_forum] : error # 1 error opening iotk in nscf calculations   Dr
• [Pw_forum] quantum-espresso RPMS in Fedora/EPEL   Marcin Dulak
• [Pw_forum] hybrid calculation stopping after first scf convergence   Dumett Torres, Daniel
• [Pw_forum] Calculate total dipole moment (maybe stupid question!)   Karim Elgammal
• [Pw_forum] average.x segmentation fault   Karim Elgammal
• [Pw_forum] average.x segmentation fault   Karim Elgammal
• [Pw_forum] How to define K-Points for bands calculation of alpha quartz   Karim Elgammal
• [Pw_forum] magnetization.x.xml vs magnetization.x.dat (fwd)   Andrea Ferretti
• [Pw_forum] Electron affinity calculation using Quantum Espresso   Andrea Ferretti
• [Pw_forum] Negative frequencies in phonon calculation   Cameron Foss
• [Pw_forum] Mixing PAW, US, and NC pseudopotentials   David Foster
• [Pw_forum] question on the lplot_drho variable of turbo_davidson   xiaochuan Ge
• [Pw_forum] visualization of wave-functions   Sadegh Ghaderzadeh
• [Pw_forum] CUDA Support.   Mohammed Ghadiyali
• [Pw_forum] Quantum ESPRESSO Support on gaming cards and on Xeon Phi Co-processor   Mohammed Ghadiyali
• [Pw_forum] Command "make" error.   Paolo Giannozzi
• [Pw_forum] Set up difficulties   Paolo Giannozzi
• [Pw_forum] hybrid calculation stopping after first scf convergence   Paolo Giannozzi
• [Pw_forum] error in routine cdiaghg   Paolo Giannozzi
• [Pw_forum] ERROR about FFT grid: their fractional translations are incommensurate with FFT grid   Paolo Giannozzi
• [Pw_forum] non-cubic dielectric tensor in a cubic crystal.   Paolo Giannozzi
• [Pw_forum] Negative frequencies in phonon calculation   Paolo Giannozzi
• [Pw_forum] non-cubic dielectric tensor in a cubic crystal.   Paolo Giannozzi
• [Pw_forum] Bands.x not ordering bands correctly   Paolo Giannozzi
• [Pw_forum] Is there existing code within Quantum Espresso package to calculate infrared spectra based on finite displacement method?   Paolo Giannozzi
• [Pw_forum] compilation issue, QE 5.3.0   Paolo Giannozzi
• [Pw_forum] compilation issue, QE 5.3.0   Paolo Giannozzi
• [Pw_forum] How to calculate born effective charges with phonon code when Grimme is present in pw.x?   Paolo Giannozzi
• [Pw_forum] compiling QE: fftw problems   Paolo Giannozzi
• [Pw_forum] insufficient virtual memory - hyb_func calculation   Paolo Giannozzi
• [Pw_forum] Band structure calculation:Reg   Paolo Giannozzi
• [Pw_forum] NEB Image Continuity   Paolo Giannozzi
• [Pw_forum] Possible bug in QE 5.3.0 band group parallelization   Paolo Giannozzi
• [Pw_forum] Energy variations in noncolin-constrain_total.in with OpenMP & MKL   Paolo Giannozzi
• [Pw_forum] Energy variations in noncolin-constrain_total.in with OpenMP & MKL   Paolo Giannozzi
• [Pw_forum] Energy variations in noncolin-constrain_total.in with OpenMP & MKL   Paolo Giannozzi
• [Pw_forum] accuracy of the energies printed to file   Paolo Giannozzi
• [Pw_forum] "Error in routine check_tempdir (1): tmp-dir cannot be opened stopping..."   Paolo Giannozzi
• [Pw_forum] E-field: please any response!   Paolo Giannozzi
• [Pw_forum] average.x - charge density   Stefano de Gironcoli
• [Pw_forum] relax does not converge after 100 iterations   Stefano de Gironcoli
• [Pw_forum] QHA - phase transition   Eleftheria Gkogkosi
• [Pw_forum] compilation issue, QE 5.3.0   Federico Iori
• [Pw_forum] ['pw.x' failed]-problem during compilation   Yeonung Jeong
• [Pw_forum] Compilation with intel compiler and MKL.   Yeonung Jeong
• [Pw_forum] compiling QE: fftw problems   James Johns
• [Pw_forum] relax does not converge after 100 iterations   Axel Kohlmeyer
• [Pw_forum] using all cores for processing   Axel Kohlmeyer
• [Pw_forum] Electrostatic Potential Map   Axel Kohlmeyer
• [Pw_forum] accuracy of the energies printed to file   Axel Kohlmeyer
• [Pw_forum] XCRYSDEN Primitive cell: Reg   Tone Kokalj
• [Pw_forum] NEB Image Continuity   Tone Kokalj
• [Pw_forum] accuracy of the energies printed to file   Marcin Kurpas
• [Pw_forum] relax does not converge after 100 iterations   Wei Li
• [Pw_forum] band structure folding issue   Wei Li
• [Pw_forum] "Error in routine check_tempdir (1): tmp-dir cannot be opened stopping..."   Yin Li
• [Pw_forum] from seqopn : error # 1 error opening gra.restart in nscf calculations   Kamaraj M
• [Pw_forum] Problems with EXX calculation and q-points   Francesco Macheda
• [Pw_forum] MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA   Nicola Marzari
• [Pw_forum] Mixing PAW, US, and NC pseudopotentials   Nicola Marzari
• [Pw_forum] Atomic positions for Black Phosphorus calculations   Giuseppe Mattioli
• [Pw_forum] Net Surface dipole   Giuseppe Mattioli
• [Pw_forum] question on the lplot_drho variable of turbo_davidson   Giuseppe Mattioli
• [Pw_forum] question on the lplot_drho variable of turbo_davidson   Giuseppe Mattioli
• [Pw_forum] E-field: please any response!   Giuseppe Mattioli
• [Pw_forum] non-cubic dielectric tensor in a cubic crystal.   Eduardo Menendez
• [Pw_forum] non-cubic dielectric tensor in a cubic crystal.   Eduardo Menendez
• [Pw_forum] Net Surface dipole   Elliot Menkah
• [Pw_forum] Why QE can not calculate Elastic Constatnts?   Mojtaba Mirseraji
• [Pw_forum] Why QE can not calculate Elastic Constatnts?   Mojtaba Mirseraji
• [Pw_forum] average.x - charge density   Mohamad Moadeli
• [Pw_forum] average.x - charge density   Mohamad Moadeli
• [Pw_forum] insufficient virtual memory - hyb_func calculation   Mohamad Moadeli
• [Pw_forum] insufficient virtual memory - hyb_func calculation   Mohamad Moadeli
• [Pw_forum] pw.x stops when the calculation 'bands' reaches a specific kpoint   Mohamad Moadeli
• [Pw_forum] pw.x stops when the calculation 'bands' reaches a specific kpoint   Mohamad Moadeli
• [Pw_forum] Phonon_Calculations_Error   Mofrad, Amir Mehdi (MU-Student)
• [Pw_forum] Phonon_Calculations_Error   Mofrad, Amir Mehdi (MU-Student)
• [Pw_forum] Generating pseudopotentials   Mu, Sai
• [Pw_forum] Atomic positions for Black Phosphorus calculations   Duc-Long NGUYEN
• [Pw_forum] Atomic positions for Black Phosphorus calculations   Duc-Long NGUYEN
• [Pw_forum] QE-GPU with Nvidia K80 failed   Rolly Ng
• [Pw_forum] QE-GPU with Nvidia K80 failed   Rolly Ng
• [Pw_forum] QE-GPU with Nvidia K80 failed   Rolly Ng
• [Pw_forum] System memory issue using --with-pinned-mem on QE-GPU   Rolly Ng
• [Pw_forum] MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA   Marzari Nicola
• [Pw_forum] MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA   Marzari Nicola
• [Pw_forum] Why QE can not calculate Elastic Constatnts?   Bramha Pandey
• [Pw_forum] Regarding adsorption of metal atoms in graphene   Mansoureh Pashangpour
• [Pw_forum] Regarding adsorption of metal atoms in graphene   Mansoureh Pashangpour
• [Pw_forum] System Relaxation Containing Charged_molcule   Lorenzo Paulatto
• [Pw_forum] Problems with EXX calculation and q-points   Lorenzo Paulatto
• [Pw_forum] Electrostatic Potential Map   Lorenzo Paulatto
• [Pw_forum] visualization of wave-functions   Lorenzo Paulatto
• [Pw_forum] unneeded pseudopotentials?   Lorenzo Paulatto
• [Pw_forum] Atomic positions for Black Phosphorus calculations   Elio Physics
• [Pw_forum] Atomic positions for Black Phosphorus calculations   Elio Physics
• [Pw_forum] Atomic positions for Black Phosphorus calculations   Elio Physics
• [Pw_forum] Atomic positions for Black Phosphorus calculations   Elio Physics
• [Pw_forum] MARVEL/MaX/Psi-k Tutorial on high-throughput computations: general methods and applications using AiiDA   Giovanni Pizzi
• [Pw_forum] saw tooth potential   Jaret Qi
• [Pw_forum] saw-like field   Jaret Qi
• [Pw_forum] electric field convergence   Jaret Qi
• [Pw_forum] E-field: please any response!   Jaret Qi
• [Pw_forum] How to define K-Points for bands calculation of alpha quartz   Santhosh Ragan
• [Pw_forum] About Surface energy convergence   Bipul Rakshit
• [Pw_forum] Oxidation state for dopants in TiO2   Giacomo Rossi
• [Pw_forum] R: Re: Oxidation state for dopants in TiO2   Giacomo Rossi
• [Pw_forum] Version 5.3.0 of Quantum ESPRESSO is available for download   Filippo SPIGA
• [Pw_forum] Version 5.3.0 of Quantum ESPRESSO is available for download   Filippo SPIGA
• [Pw_forum] compiling QE: fftw problems   Filippo SPIGA
• [Pw_forum] CUDA Support.   Filippo SPIGA
• [Pw_forum] System memory issue using --with-pinned-mem on QE-GPU   Filippo SPIGA
• [Pw_forum] Negative frequencies in phonon calculation   Sridhar Sadasivam
• [Pw_forum] band structure issue   Tariq Sami
• [Pw_forum] Fw: band structure issue   Tariq Sami
• [Pw_forum] Regarding adsorption of metal atoms in graphene   Kondaiah Samudrala
• [Pw_forum] Regarding adsorption of metal atoms in graphene   Kondaiah Samudrala
• [Pw_forum] Regarding symmetry of 2D materials with substitution   Kondaiah Samudrala
• [Pw_forum] Regarding symmetry of 2D materials with substitution   Kondaiah Samudrala
• [Pw_forum] Atomic positions for Black Phosphorus calculations   Henry J Seeley
• [Pw_forum] Bands.x not ordering bands correctly   Henry J Seeley
• [Pw_forum] Bands.x not ordering bands correctly   Henry J Seeley
• [Pw_forum] Bands.x not ordering bands correctly   Henry J Seeley
• [Pw_forum] Bands.x not ordering bands correctly   Henry J Seeley
• [Pw_forum] "two consecutive same k, exiting"   Henry J Seeley
• [Pw_forum] oscillating scf accuracy in relax run   Ari P Seitsonen
• [Pw_forum] Phonon_Calculations_Error   Ari P Seitsonen
• [Pw_forum] Electrostatic Potential Map   Ari P Seitsonen
• [Pw_forum] Phonon_Calculations_Error   Ari P Seitsonen
• [Pw_forum] K-point of silicene   Ari P Seitsonen
• [Pw_forum] pressure at 20Gpa   Ari P Seitsonen
• [Pw_forum] gipaw impossible value for nrc   Ari P Seitsonen
• [Pw_forum] System Relaxation Containing Charged_molcule   Abir Shadman
• [Pw_forum] System Relaxation Containing Charged_molcule   Abir Shadman
• [Pw_forum] System Relaxation Containing Charged_molcule   Abir Shadman
• [Pw_forum] Example of LDOS for QD   Parham Shenavar
• [Pw_forum] QE-GPU with Nvidia K80 failed   Filippo Spiga
• [Pw_forum] QE-GPU with Nvidia K80 failed   Filippo Spiga
• [Pw_forum] vc-relax fixing volume in Base-centered orthorhombic lattice varying A, B, C   Andrew Supka
• [Pw_forum] Problem with vc-relaxation with SOC+GGA   Debnath Talukdar
• [Pw_forum] error in routine cdiaghg   Sun Tao
• [Pw_forum] "Lanczos.x with k-point algorithm"   Iurii Timrov
• [Pw_forum] "Lanczos.x with k-point algorithm"   Iurii Timrov
• [Pw_forum] "Lanczos.x with k-point algorithm"   Iurii Timrov
• [Pw_forum] "Lanczos.x with k-point algorithm"   Iurii Timrov
• [Pw_forum] "Lanczos.x with k-point algorithm"   Iurii Timrov
• [Pw_forum] response function   Iurii Timrov
• [Pw_forum] turboEELS code   Iurii Timrov
• [Pw_forum] LDA+U+Phonons in QE 5.3.0   W2AGZ
• [Pw_forum] LDA+U+Phonons in QE 5.3.0   W2AGZ
• [Pw_forum] magnetization.x.xml vs magnetization.x.dat   Małgorzata Wawrzyniak-Adamczewska
• [Pw_forum] accuracy of the energies printed to file   Małgorzata Wawrzyniak-Adamczewska
• [Pw_forum] accuracy of the energies printed to file   Małgorzata Wawrzyniak-Adamczewska
• [Pw_forum] accuracy of the energies printed to file   Małgorzata Wawrzyniak-Adamczewska
• [Pw_forum] Energy variations in noncolin-constrain_total.in with OpenMP & MKL   Nick Wilson
• [Pw_forum] Energy variations in noncolin-constrain_total.in with OpenMP & MKL   Nick Wilson
• [Pw_forum] Environ-0.2 support Born-Oppenheimer MD ?   Yang, Chi-Ta
• [Pw_forum] Environ-0.2 support Born-Oppenheimer MD ?   Yang, Chi-Ta
• [Pw_forum] Possible Bugs in bands.x   Youssef
• [Pw_forum] Possible Bugs in bands.x   Youssef
• [Pw_forum] non-cubic dielectric tensor in a cubic crystal.   Mostafa Youssef
• [Pw_forum] Oxidation state for dopants in TiO2   Mostafa Youssef
• [Pw_forum] graphene Conductance   Halima Zaari
• [Pw_forum] Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Muhammad Zafar
• [Pw_forum] compiling QE: fftw problems   Denis E. Zavelev
• [Pw_forum] compiling QE: fftw problems   Denis E. Zavelev
• [Pw_forum] pressure at 20Gpa   Xi Zhu
• [Pw_forum] (no subject)   ilahi asma
• [Pw_forum] (no subject)   ilahi asma
• [Pw_forum] (no subject)   ilahi asma
• [Pw_forum] lattice parameter   ilahi asma
• [Pw_forum] convergence of slab   ilahi asma
• [Pw_forum] Difference between LAYERS and SURFACES   ilahi asma
• [Pw_forum] using all cores for processing   siddheshwar chopra
• [Pw_forum] using all cores for processing   siddheshwar chopra
• [Pw_forum] using all cores for processing   siddheshwar chopra
• [Pw_forum] Error running QE in Windows 7..   siddheshwar chopra
• [Pw_forum] Net Surface dipole   ulrich.aschauer at dcb.unibe.ch
• [Pw_forum] install errors   evan
• [Pw_forum] install errors   evan
• [Pw_forum] MD simulation with thermostat   Fadwa fad
• [Pw_forum] (no subject)   Nasrin zekavat falak
• [Pw_forum] Why QE can not calculate Elastic Constatnts?   stefano de gironcoli
• [Pw_forum] lattice parameter   stefano de gironcoli
• [Pw_forum] Bands.x not ordering bands correctly   stefano de gironcoli
• [Pw_forum] Bands.x not ordering bands correctly   stefano de gironcoli
• [Pw_forum] Possible Bugs in bands.x   stefano de gironcoli
• [Pw_forum] pw.x stops when the calculation 'bands' reaches a specific kpoint   stefano de gironcoli
• [Pw_forum] Energy variations in noncolin-constrain_total.in with OpenMP & MKL   stefano de gironcoli
• [Pw_forum] accuracy of the energies printed to file   stefano de gironcoli
• [Pw_forum] Is there existing code within Quantum Espresso package to calculate infrared spectra based on finite displacement method?   liyincumt at gmail.com
• [Pw_forum] How to calculate born effective charges with phonon code when Grimme is present in pw.x?   liyincumt at gmail.com
• [Pw_forum] The format of Born effective charge in ph.x output file   liyincumt at gmail.com
• [Pw_forum] Calculating stable lattice parameter for non-cubic structure   efi dwi indari
• [Pw_forum] Calculating stable lattice parameter for non-cubic structure   efi dwi indari
• [Pw_forum] pressure at 20Gpa   Raj kamal
• [Pw_forum] forces in full LDA+U scheme are not yet implemented   Raj kamal
• [Pw_forum] Error when running fd_ifc.x   yin li
• [Pw_forum] oscillating scf accuracy in relax run   pulkit rai
• [Pw_forum] Fwd: oscillating scf accuracy in relax run   pulkit rai
• [Pw_forum] Reg: How to get mode dependent lamda and phonon line width (gamma)   Peram sreenivasa reddy
• [Pw_forum] Reg: How to get mode dependent lamda and phonon line width (gamma)   Peram sreenivasa reddy
• [Pw_forum] Why QE can not calculate Elastic Constatnts?   Bahadır salmankurt
• [Pw_forum] Electrostatic Potential Map   reza vatan
• [Pw_forum] Electrostatic Potential Map   reza vatan
• [Pw_forum] Electrostatic Potential Map   reza vatan
• [Pw_forum] ISSUES WITH BANDS CALCULATION   omamuyovwiakemu at yahoo.com
• [Pw_forum] ISSUES WITH BANDS CALCULATION   omamuyovwiakemu at yahoo.com
• [Pw_forum] ISSUES WITH BANDS CALCULATION   omamuyovwiakemu at yahoo.com
• [Pw_forum] unneeded pseudopotentials?   Евгений Пермяков
• [Pw_forum] ERROR about FFT grid: their fractional translations are incommensurate with FFT grid   한우현

Last message date: Sun Jan 31 21:03:08 CET 2016
Archived on: Wed Feb 28 11:13:08 CET 2018

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