October 2022 Archives by subject

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Starting: Sun Oct 2 04:33:12 CEST 2022
Ending: Mon Oct 31 17:04:34 CET 2022
Messages: 138

[QE-users] [Solved]Error in SCF calculation with QE-7.1 Yang Liu
[QE-users] [SPAM] About the usage of occupations in QE JingTing
[QE-users] [SPAM] Re: compiling QE with Ubuntu 22.04 Paolo Giannozzi
[QE-users] [SPAM] Re: Different SCF energy when # of MPI is changed Paolo Giannozzi
[QE-users] [SPAM] Re: problem with intel's OneAPI: for_stop_core_quiet Paolo Giannozzi
[QE-users] [Webinar] First-principles calculations of electron-phonon interactions Dr.Mosab Banisalman
[QE-users] Adsorption of molecules on the slab khouini_f at znu.ac.ir
[QE-users] Adsorption of molecules on the slab bulou
[QE-users] Adsorption of molecules on the slab Kazume NISHIDATE
[QE-users] Adsorption of molecules on the slab khouini_f at znu.ac.ir
[QE-users] Adsorption of molecules on the slab khouini_f at znu.ac.ir
[QE-users] Berry phase polarization results Aykut Turfanda
[QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso KRISHNENDU MUKHERJEE
[QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso Jayraj Anadani
[QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso KRISHNENDU MUKHERJEE
[QE-users] calcualting the transition matrix elements jy95vowa
[QE-users] Calculation of high spin and low spin states in a single atom Giuseppe Mattioli
[QE-users] Calculation of high spin and low spin states in a single atom DHILSHADA V.N.
[QE-users] Comparison of k_points for two different inputs of BCC structure KRISHNENDU MUKHERJEE
[QE-users] Comparison of k_points for two different inputs of BCC structure Xin Jin
[QE-users] Compile error of Quantum espresso 7.1 Xiangyan Hou
[QE-users] Compile error of Quantum espresso 7.1 Paolo Giannozzi
[QE-users] Compile error of Quantum espresso 7.1 Xiangyan Hou
[QE-users] compiling QE with Ubuntu 22.04 Matteo Cococcioni
[QE-users] compiling QE with Ubuntu 22.04 Christoph Wolf
[QE-users] compiling QE with Ubuntu 22.04 Matteo Cococcioni
[QE-users] compiling QE with Ubuntu 22.04 Matteo Cococcioni
[QE-users] convergence issue cant be reolved naval singh
[QE-users] Difference in k-path for electron and phonon bands Arthur Arthur
[QE-users] Difference in k-path for electron and phonon bands Giovanni Cantele
[QE-users] Difference in k-path for electron and phonon bands Marcelo Falcão de Oliveira
[QE-users] Difference in k-path for electron and phonon bands Arthur Arthur
[QE-users] Different SCF energy when # of MPI is changed Takahiro Chiba
[QE-users] Different SCF energy when # of MPI is changed Takahiro Chiba
[QE-users] Different SCF energy when # of MPI is changed Takahiro Chiba
[QE-users] Different SCF energy when # of MPI is changed KRISHNENDU MUKHERJEE
[QE-users] Effective mass Mayuri Bora
[QE-users] Effective mass Mayuri Bora
[QE-users] Effective mass patrizio.graziosi at cnr.it
[QE-users] Electronic Dynamics using damp and ion dynamics using verlet together using cp.x code in DFT-MD Jayraj Anadani
[QE-users] Electron Phonon Calculation: tolerance limit for P Ramesh Kumar Kamadurai
[QE-users] Electron Phonon Calculation: tolerance limit for P mkondrin
[QE-users] Electron Phonon Calculation: tolerance limit for P Bidault, Xavier
[QE-users] Electron Phonon Calculation: tolerance limit for P mkondrin at hppi.troitsk.ru
[QE-users] Electron Phonon Calculation: tolerance limit for P Bidault, Xavier
[QE-users] Electron Phonon Calculation: tolerance limit for P Ramesh Kumar Kamadurai
[QE-users] Electron Phonon Calculation: tolerance limit for P Ramesh Kumar Kamadurai
[QE-users] Electron Phonon Calculation: tolerance limit for P mkondrin at hppi.troitsk.ru
[QE-users] Ensemble_DFT simulation KRISHNENDU MUKHERJEE
[QE-users] Ensemble_DFT simulation Paolo Giannozzi
[QE-users] Ensemble_DFT simulation KRISHNENDU MUKHERJEE
[QE-users] Ensemble_DFT simulation Paolo Giannozzi
[QE-users] Ensemble_DFT simulation KRISHNENDU MUKHERJEE
[QE-users] Environ/QEv7.1 convergence of bands error souloke sen
[QE-users] epsilon.x jdos Aleksandra Oranskaia
[QE-users] epsilon.x jdos Paolo Giannozzi
[QE-users] Error in routine c_bands Liang Yihao
[QE-users] Error in routine vcut_init (1): non-orthorombic case untested lyzhao
[QE-users] Error in SCF calculation with QE-7.1 Yang Liu
[QE-users] Error message when running ./configure Andrey Kutepov
[QE-users] Error message when running ./configure Paolo Giannozzi
[QE-users] error with virtual_v2.x Lucian D. Filip
[QE-users] FCC unit cell not identified as ibrav = 2 KRISHNENDU MUKHERJEE
[QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
[QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
[QE-users] How to add Hubbard U manifold labels to a PP? Iurii TIMROV
[QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
[QE-users] How to add Hubbard U manifold labels to a PP? Iurii TIMROV
[QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
[QE-users] How to add Hubbard U manifold labels to a PP? Iurii TIMROV
[QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
[QE-users] How to add Hubbard U manifold labels to a PP? Iurii TIMROV
[QE-users] how to compile QE with pre-installed openblas and fftw libraries Geng Sun
[QE-users] how to obtain the transition matrix elements of momentum operator jy95vowa
[QE-users] ibrav = -12 xml error Tom Demeyere
[QE-users] ibrav = -12 xml error Paolo Giannozzi
[QE-users] ibrav = -12 xml error Tom Demeyere
[QE-users] ibrav = -12 xml error Paolo Giannozzi
[QE-users] ibrav = -12 xml error Tom Demeyere
[QE-users] ibrav = -12 xml error Tom Demeyere
[QE-users] ibrav = -12 xml error Paolo Giannozzi
[QE-users] m4 command missing - 7.1 QE does not compile libfox Michal Husak
[QE-users] mixing beta naval singh
[QE-users] mixing distances Aleksandra Oranskaia
[QE-users] mixing distances Giuseppe Mattioli
[QE-users] mixing distances Aleksandra Oranskaia
[QE-users] Not able to solve the error: Too many bands not converged error in vc-relax calculation Eesha Sanjay Andharia
[QE-users] Not able to solve the error: Too many bands not converged error in vc-relax calculation Eesha Sanjay Andharia
[QE-users] Old variables and new variables Riccardo Piombo uniroma1
[QE-users] Old variables and new variables Paolo Giannozzi
[QE-users] Old variables and new variables Riccardo Piombo uniroma1
[QE-users] open_grid for epsilon.x Aleksandra Oranskaia
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors Xin Jin
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors KRISHNENDU MUKHERJEE
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors Paolo Giannozzi
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors Xin Jin
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors Paolo Giannozzi
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors Xin Jin
[QE-users] Possible resolution of previous post on mysterious ph.x error Holzwarth, Natalie
[QE-users] Problem with gipaw.x calculation Andres Tellez Mora
[QE-users] Problem with gipaw.x calculation Paolo Giannozzi
[QE-users] problem with intel's OneAPI: for_stop_core_quiet Christoph Wolf
[QE-users] problem with intel's OneAPI: for_stop_core_quiet Christoph Wolf
[QE-users] QE7.0 Berry phase polarization calculation inconsistency and strange numeric results Aykut Turfanda
[QE-users] Quantum espresso 7.1 Maria Fumanal Quintana
[QE-users] Quantum espresso 7.1 Tom Demeyere
[QE-users] Questions about modify the electron occupation and calculate the electron concentration JingTing
[QE-users] questions about obtaining the transition matrix elements of momentum operator jy95vowa
[QE-users] R: Quantum espresso 7.1 Pietro Davide Delugas
[QE-users] reading output generated from Band.x MD NILOY KHAN
[QE-users] reading output generated from Band.x KRISHNENDU MUKHERJEE
[QE-users] slow initialization Geng Sun
[QE-users] slow initialization Paolo Giannozzi
[QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO Sifuna James
[QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO Iurii TIMROV
[QE-users] Surface band structure imane BEZZAOUI
[QE-users] surface band structure of Au(111) imane BEZZAOUI
[QE-users] surface band structure of Au(111) BARRETEAU Cyrille
[QE-users] the band structure of Au(111) imane BEZZAOUI
[QE-users] the band structure of Au(111) imane BEZZAOUI
[QE-users] the band structure of Au(111) BARRETEAU Cyrille
[QE-users] the band structure of Au(111) Giovanni Cantele
[QE-users] the band structure of Au(111) BARRETEAU Cyrille
[QE-users] the position of the maximal velance band jy95vowa
[QE-users] tr2_ph parameter in phonon calculations Banhi Chatterjee
[QE-users] unable to produce spin resolved DOS and bands using ISPIN=2 Eesha Sanjay Andharia
[QE-users] unable to produce spin resolved DOS and bands using ISPIN=2 Giuseppe Mattioli
[QE-users] unable to produce spin resolved DOS and bands using ISPIN=2 Eesha Sanjay Andharia
[QE-users] unable to produce spin resolved DOS and bands using ISPIN=2 Marcelo Falcão de Oliveira
[QE-users] users Digest, Vol 183, Issue 13 imane BEZZAOUI
[QE-users] users Digest, Vol 183, Issue 13 imane BEZZAOUI
[QE-users] Very strange issue with ph.x in QE 7.1 which appeared OK in QE 6.3 Holzwarth, Natalie
[QE-users] Wavefunction format Pavel Ondračka
[QE-users] Wavefunction format Paolo Giannozzi
[QE-users] What is the artifact of the Pt valence density referred to in example04 of the Environ module? Anson Thomas
[QE-users] what is the unit of kpoint.x output lyzhao
[QE-users] what is the unit of kpoint.x output KRISHNENDU MUKHERJEE
[QE-users] what is the unit of kpoint.x output Paolo Giannozzi

Last message date: Mon Oct 31 17:04:34 CET 2022
Archived on: Mon Oct 31 17:04:23 CET 2022

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