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2022/10/26 [QE-users] Possible resolution of previous post on mysterious ph.x error Holzwarth, Natalie
2022/10/26 [QE-users] R: Quantum espresso 7.1 Pietro Davide Delugas
2022/10/26 Re: [QE-users] Quantum espresso 7.1 Tom Demeyere
2022/10/26 [QE-users] reading output generated from Band.x MD NILOY KHAN
2022/10/25 [QE-users] Very strange issue with ph.x in QE 7.1 which appeared OK in QE 6.3 Holzwarth, Natalie
2022/10/25 [QE-users] Berry phase polarization results Aykut Turfanda
2022/10/24 Re: [QE-users] what is the unit of kpoint.x output Paolo Giannozzi
2022/10/24 [QE-users] what is the unit of kpoint.x output KRISHNENDU MUKHERJEE
2022/10/24 [QE-users] what is the unit of kpoint.x output lyzhao
2022/10/22 [QE-users] the position of the maximal velance band jy95vowa
2022/10/22 Re: [QE-users] Compile error of Quantum espresso 7.1 Xiangyan Hou
2022/10/22 Re: [QE-users] Compile error of Quantum espresso 7.1 Paolo Giannozzi
2022/10/22 Re: [QE-users] Wavefunction format Paolo Giannozzi
2022/10/22 Re: [QE-users] Error message when running ./configure Paolo Giannozzi
2022/10/21 [QE-users] Compile error of Quantum espresso 7.1 Xiangyan Hou
2022/10/21 Re: [QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO Iurii TIMROV via users
2022/10/21 [QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO Sifuna James
2022/10/20 [QE-users] tr2_ph parameter in phonon calculations Banhi Chatterjee
2022/10/20 [QE-users] Wavefunction format Pavel Ondračka
2022/10/19 [QE-users] [SPAM] About the usage of occupations in QE JingTing via users
2022/10/19 [QE-users] convergence issue cant be reolved naval singh via users
2022/10/19 [QE-users] Error message when running ./configure Andrey Kutepov
2022/10/19 Re: [QE-users] Difference in k-path for electron and phonon bands Arthur Arthur via users
2022/10/19 Re: [QE-users] Difference in k-path for electron and phonon bands Marcelo Falcão de Oliveira via users
2022/10/19 [QE-users] Different SCF energy when # of MPI is changed KRISHNENDU MUKHERJEE
2022/10/19 [QE-users] What is the artifact of the Pt valence density referred to in example04 of the Environ module? Anson Thomas
2022/10/19 Re: [QE-users] Difference in k-path for electron and phonon bands Giovanni Cantele
2022/10/19 Re: [QE-users] Different SCF energy when # of MPI is changed Takahiro Chiba
2022/10/18 Re: [QE-users] mixing distances Giuseppe Mattioli
2022/10/18 [QE-users] Questions about modify the electron occupation and calculate the electron concentration JingTing via users
2022/10/17 [QE-users] mixing distances Aleksandra Oranskaia
2022/10/17 Re: [QE-users] users Digest, Vol 183, Issue 13 imane BEZZAOUI
2022/10/17 Re: [QE-users] users Digest, Vol 183, Issue 13 imane BEZZAOUI
2022/10/17 [QE-users] questions about obtaining the transition matrix elements of momentum operator jy95vowa
2022/10/17 Re: [QE-users] Calculation of high spin and low spin states in a single atom Giuseppe Mattioli
2022/10/17 [QE-users] Calculation of high spin and low spin states in a single atom DHILSHADA V.N.
2022/10/15 [QE-users] how to obtain the transition matrix elements of momentum operator jy95vowa
2022/10/14 [QE-users] how to compile QE with pre-installed openblas and fftw libraries Geng Sun
2022/10/14 Re: [QE-users] the band structure of Au(111) Giovanni Cantele
2022/10/14 Re: [QE-users] the band structure of Au(111) BARRETEAU Cyrille
2022/10/14 [QE-users] the band structure of Au(111) imane BEZZAOUI
2022/10/13 [QE-users] [Webinar] First-principles calculations of electron-phonon interactions Dr.Mosab Banisalman
2022/10/13 Re: [QE-users] Old variables and new variables Riccardo Piombo uniroma1 via users
2022/10/13 Re: [QE-users] Old variables and new variables Paolo Giannozzi
2022/10/13 [QE-users] Old variables and new variables Riccardo Piombo uniroma1 via users
2022/10/12 Re: [QE-users] Effective mass patrizio . graziosi
2022/10/12 [QE-users] Effective mass Mayuri Bora
2022/10/12 [QE-users] Effective mass Mayuri Bora
2022/10/12 Re: [QE-users] surface band structure of Au(111) BARRETEAU Cyrille
2022/10/11 [QE-users] surface band structure of Au(111) imane BEZZAOUI
2022/10/11 Re: [QE-users] slow initialization Paolo Giannozzi
2022/10/11 [QE-users] slow initialization Geng Sun
2022/10/10 [QE-users] Not able to solve the error: Too many bands not converged error in vc-relax calculation Eesha Sanjay Andharia
2022/10/10 Re: [QE-users] Problem with gipaw.x calculation Paolo Giannozzi
2022/10/10 [QE-users] Problem with gipaw.x calculation Andres Tellez Mora
2022/10/09 Re: [QE-users] ibrav = -12 xml error Paolo Giannozzi
2022/10/09 Re: [QE-users] ibrav = -12 xml error Tom Demeyere
2022/10/09 Re: [QE-users] ibrav = -12 xml error Tom Demeyere
2022/10/09 Re: [QE-users] ibrav = -12 xml error Paolo Giannozzi
2022/10/09 Re: [QE-users] ibrav = -12 xml error Tom Demeyere
2022/10/09 Re: [QE-users] ibrav = -12 xml error Paolo Giannozzi
2022/10/09 [QE-users] ibrav = -12 xml error Tom Demeyere
2022/10/09 [QE-users] Not able to solve the error: Too many bands not converged error in vc-relax calculation Eesha Sanjay Andharia
2022/10/09 Re: [QE-users] How to add Hubbard U manifold labels to a PP? Iurii TIMROV via users
2022/10/09 Re: [QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
2022/10/09 Re: [QE-users] How to add Hubbard U manifold labels to a PP? Iurii TIMROV via users
2022/10/09 Re: [QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
2022/10/08 Re: [QE-users] Ensemble_DFT simulation KRISHNENDU MUKHERJEE
2022/10/08 Re: [QE-users] Adsorption of molecules on the slab kh_f_69 via users
2022/10/08 Re: [QE-users] Adsorption of molecules on the slab kh_f_69 via users
2022/10/07 Re: [QE-users] Adsorption of molecules on the slab Kazume NISHIDATE
2022/10/07 Re: [QE-users] Adsorption of molecules on the slab bulou
2022/10/07 [QE-users] Adsorption of molecules on the slab kh_f_69 via users
2022/10/07 [QE-users] Error in routine vcut_init (1): non-orthorombic case untested lyzhao
2022/10/07 Re: [QE-users] Ensemble_DFT simulation Paolo Giannozzi
2022/10/07 [QE-users] mixing beta naval singh via users
2022/10/07 Re: [QE-users] compiling QE with Ubuntu 22.04 Matteo Cococcioni
2022/10/07 Re: [QE-users] compiling QE with Ubuntu 22.04 Matteo Cococcioni
2022/10/06 [QE-users] Electronic Dynamics using damp and ion dynamics using verlet together using cp.x code in DFT-MD Jayraj Anadani
2022/10/06 Re: [QE-users] compiling QE with Ubuntu 22.04 Christoph Wolf
2022/10/06 Re: [QE-users] Ensemble_DFT simulation KRISHNENDU MUKHERJEE
2022/10/06 Re: [QE-users] problem with intel's OneAPI: for_stop_core_quiet Christoph Wolf
2022/10/06 [QE-users] [SPAM] Re: problem with intel's OneAPI: for_stop_core_quiet Paolo Giannozzi
2022/10/06 [QE-users] [SPAM] Re: compiling QE with Ubuntu 22.04 Paolo Giannozzi
2022/10/06 Re: [QE-users] Ensemble_DFT simulation Paolo Giannozzi
2022/10/06 [QE-users] [SPAM] Re: Different SCF energy when # of MPI is changed Paolo Giannozzi
2022/10/06 [QE-users] compiling QE with Ubuntu 22.04 Matteo Cococcioni
2022/10/06 Re: [QE-users] How to add Hubbard U manifold labels to a PP? Iurii TIMROV via users
2022/10/06 Re: [QE-users] Different SCF energy when # of MPI is changed Takahiro Chiba
2022/10/05 [QE-users] Different SCF energy when # of MPI is changed Takahiro Chiba
2022/10/05 [QE-users] Ensemble_DFT simulation KRISHNENDU MUKHERJEE
2022/10/05 [QE-users] problem with intel's OneAPI: for_stop_core_quiet Christoph Wolf
2022/10/05 Re: [QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
2022/10/05 Re: [QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
2022/10/05 Re: [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2 Marcelo Falcão de Oliveira via users
2022/10/05 Re: [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2 Eesha Sanjay Andharia
2022/10/05 Re: [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2 Giuseppe Mattioli
2022/10/05 Re: [QE-users] How to add Hubbard U manifold labels to a PP? Iurii TIMROV via users
2022/10/05 [QE-users] How to add Hubbard U manifold labels to a PP? Christoph Wolf
2022/10/05 [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2 Eesha Sanjay Andharia
2022/10/02 [QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso KRISHNENDU MUKHERJEE
2022/10/01 Re: [QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso Jayraj Anadani
2022/10/01 [QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso KRISHNENDU MUKHERJEE
2022/10/01 [QE-users] FCC unit cell not identified as ibrav = 2 KRISHNENDU MUKHERJEE
2022/09/29 [QE-users] ENTROPY AT ZERO TEMPERATURE Musa Hussien
2022/09/29 Re: [QE-users] [EXT] Re: Convergence Not Achived in one-step SCF Calculation Wenda Wu
2022/09/29 Re: [QE-users] A question regarding tot_magnetization Kazume NISHIDATE
2022/09/29 Re: [QE-users] Analysis of ".evp" File generated by cp.x code in quantum espresso Jayraj Anadani
2022/09/29 Re: [QE-users] Analysis of ".evp" File generated by cp.x code in quantum espresso Kazume NISHIDATE
2022/09/28 Re: [QE-users] Convergence Not Achived in one-step SCF Calculation VNU Quang Tran
2022/09/27 [QE-users] A question regarding tot_magnetization Giovanni Cantele
2022/09/27 [QE-users] Convergence Not Achived in one-step SCF Calculation Wenda Wu
2022/09/26 Re: [QE-users] segmentation fault with smeared calculation Paolo Giannozzi
2022/09/26 Re: [QE-users] segmentation fault with smeared calculation Johnson, Miles R.
2022/09/26 Re: [QE-users] running error Paolo Giannozzi
2022/09/26 Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response Iurii TIMROV via users
2022/09/26 Re: [QE-users] running error Jayraj Anadani
2022/09/26 [QE-users] running error Haider Abbas
2022/09/25 [QE-users] SCF calculation of MD file Jayraj Anadani
2022/09/25 Re: [QE-users] restart of 'relax' after crash ? Ilias Miroslav, doc. RNDr., PhD.
2022/09/24 Re: [QE-users] High-entropy oxides mkondrin
2022/09/24 [QE-users] High-entropy oxides Connor Wilson
2022/09/24 Re: [QE-users] restart of 'relax' after crash ? Paolo Giannozzi
2022/09/24 Re: [QE-users] Error in reading xml data file Paolo Giannozzi
2022/09/23 [QE-users] Error in reading xml data file Eesha Sanjay Andharia
2022/09/23 Re: [QE-users] segmentation fault with smeared calculation Paolo Giannozzi
2022/09/23 Re: [QE-users] restart of 'relax' after crash ? Paolo Giannozzi
2022/09/23 Re: [QE-users] restart of 'relax' after crash ? Che, Q. (Qijun) via users
2022/09/23 [QE-users] restart of 'relax' after crash ? Ilias Miroslav, doc. RNDr., PhD.
2022/09/23 [QE-users] segmentation fault with smeared calculation Johnson, Miles R.
2022/09/23 Re: [QE-users] Hubbard error in dos.x and projwfc.x Iurii TIMROV via users
2022/09/23 Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1 Mahmoud Payami Shabestari via users
2022/09/23 Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1 Iurii TIMROV via users
2022/09/23 Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1 Mahmoud Payami Shabestari via users
2022/09/23 Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1 Iurii TIMROV via users
2022/09/23 [QE-users] Ensemble_DFT simulation KRISHNENDU MUKHERJEE
2022/09/22 Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1 Mahmoud Payami Shabestari via users
2022/09/22 Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1 Paolo Giannozzi
2022/09/22 [QE-users] Hubbard error in dos.x and projwfc.x Daniel B. Straus
2022/09/22 Re: [QE-users] K-points, smearing and hybrid functionals in metals. Lorenzo Paulatto
2022/09/21 [QE-users] phonon bands shift Aleksandra Oranskaia
2022/09/21 [QE-users] vc relaxation giving weird results naval singh via users
2022/09/21 Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1 Mahmoud Payami Shabestari via users
2022/09/21 Re: [QE-users] Phonons and ESM Otani Minoru
2022/09/21 [QE-users] Phonons and ESM Tom Demeyere
2022/09/21 Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response TERSOO ATSUE
2022/09/21 Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response Iurii TIMROV via users
2022/09/20 Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response Weitzner, Stephen Eric via users
2022/09/20 Re: [QE-users] [External Email] Re: Error in Band structure calculation using hybrid functionals Johnson, Miles R.
2022/09/20 [QE-users] R: security code for downloading QE Pietro Davide Delugas
2022/09/20 [QE-users] security code for downloading QE Giuseppe Mattioli
2022/09/20 Re: [QE-users] Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response Iurii TIMROV via users
2022/09/19 Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1 Paolo Giannozzi
2022/09/19 [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1 Mahmoud Payami Shabestari via users
2022/09/19 Re: [QE-users] [External Email] Re: Error in Band structure calculation using hybrid functionals Hari Paudyal via users
2022/09/19 Re: [QE-users] Error in Band structure calculation using hybrid functionals Simon Imanuel Rombauer
2022/09/19 [QE-users] questions about pseudopotential and calculating the mometum matrix jy95vowa
2022/09/19 Re: [QE-users] Error about incorrect atomic position for ESM Tom Demeyere
2022/09/19 Re: [QE-users] Fixing of positions of axis in 2-d materials Marcelo Falcão de Oliveira via users
2022/09/19 [QE-users] Fixing of positions of axis in 2-d materials naval singh via users
2022/09/19 Re: [QE-users] Error about incorrect atomic position for ESM Jibiao Li
2022/09/19 Re: [QE-users] Error about incorrect atomic position for ESM Giuseppe Mattioli
2022/09/19 Re: [QE-users] q2r with qplot Marcelo Falcão de Oliveira via users
2022/09/19 [QE-users] Error about incorrect atomic position for ESM Jibiao Li
2022/09/19 Re: [QE-users] q2r with qplot Lorenzo Paulatto
2022/09/19 [QE-users] About error: el-ph coefficient calculation disabled in noncolinear/spinorbit case Prarena Jamwal via users
2022/09/18 [QE-users] forces and stress with ortho-atomic u projection Mina Hemati via users
2022/09/18 [QE-users] q2r with qplot Aleksandra Oranskaia
2022/09/18 [QE-users] q2r with qplot Aleksandra Oranskaia
2022/09/18 Re: [QE-users] Getting rid of negative values of phonon frequencies for lambda.x calculation mkondrin
2022/09/18 Re: [QE-users] confusion regarding the reaction activation and adsorption in reaction surface pboulet
2022/09/17 [QE-users] confusion regarding the reaction activation and adsorption in reaction surface naval singh via users
2022/09/17 Re: [QE-users] phonon bands shift Nicola Marzari via users
2022/09/16 Re: [QE-users] problem compiling qe 7.1 Xin Li
2022/09/16 Re: [QE-users] It is possible to calculate DFPT+SOC+U in QE now? Iurii TIMROV via users
2022/09/16 [QE-users] It is possible to calculate DFPT+SOC+U in QE now? None
2022/09/16 Re: [QE-users] gamma points calculation naval singh via users
2022/09/16 Re: [QE-users] gamma points calculation Giuseppe Mattioli
2022/09/15 [QE-users] pw2wannier allowed pseudopotentials Edward Trewick via users
2022/09/15 Re: [QE-users] gamma points calculation Nicola Marzari via users
2022/09/15 [QE-users] gamma points calculation naval singh via users
2022/09/15 Re: [QE-users] spin polarised calculation naval singh via users
2022/09/15 Re: [QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso Jayraj Anadani
2022/09/15 Re: [QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso Kazume NISHIDATE
2022/09/15 Re: [QE-users] spin polarised calculation Pietro Bonfa'
2022/09/15 [QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso Jayraj Anadani
2022/09/14 [QE-users] spin polarised calculation naval singh via users
2022/09/14 Re: [QE-users] Post processing for cp.x code in quantum espresso Jayraj Anadani
2022/09/14 Re: [QE-users] Post processing for cp.x code in quantum espresso Giovanni La Penna
2022/09/13 [QE-users] Tricky questions on the fake k-points method to get bandstructure with hybrids Lorenzo Sponza
2022/09/13 [QE-users] vc relax calculation not giving desired results naval singh via users
2022/09/13 [QE-users] Getting rid of negative values of phonon frequencies for lambda.x calculation mkondrin
2022/09/12 [QE-users] Post processing for cp.x code in quantum espresso Jayraj Anadani
2022/09/12 [QE-users] eigenvectors failed to converge ????&nbsp ; ?7?1?0?5 : &nbsp ; ???? via users
2022/09/11 Re: [QE-users] error of band-structure calculations with tpiba_c Jibiao Li
2022/09/11 Re: [QE-users] How to handle slab calculations (Leon Luntadila Lufungula) Léon Luntadila Lufungula
2022/09/10 Re: [QE-users] How to handle slab calculations Kazume NISHIDATE
2022/09/10 [QE-users] How to handle slab calculations Léon Luntadila Lufungula
2022/09/09 [QE-users] Difference between plot_num = 5 and plot_num = 10 in pp.x EMANUEL ALBERTO MARTINEZ
2022/09/09 [QE-users] Ensemble_DFT simulation KRISHNENDU MUKHERJEE