February 2024 Archives by author

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Starting: Thu Feb 1 01:36:35 CET 2024
Ending: Thu Feb 29 16:16:09 CET 2024
Messages: 112

[QE-users] Non-collinear calculations for MetaGGA functionals Shima Sharifi (Tyndall)
[QE-users] How and which vdWs functional to include for SOC calculation on a given 2D material Eesha Sanjay Andharia
[QE-users] Fwd: under estimate the bandgap in Quantum espresso Omar Ashour
[QE-users] Simple cubic to fcc cubic Stefano Baroni
[QE-users] Changing q2r.x and loto_2d default values in Thermo_pw.x Sitangshu Bhattacharya
[QE-users] Implementation of QE7.2 for NVIDIA H100 Chiara Biz
[QE-users] Fwd: under estimate the bandgap in Quantum espresso Giovanni Cantele
[QE-users] Too few bands Giovanni Cantele
[QE-users] Simple cubic to fcc cubic Giovanni Cantele
[QE-users] Simple cubic to fcc cubic Giovanni Cantele
[QE-users] Convergence not achieved Giovanni Cantele
[QE-users] Finite ferroelectric polarization in a centrosymmetric crystal structure Fabio Caruso
[QE-users] optical properties with ultra-soft pseudopotential Banhi Chatterjee
[QE-users] Confusion about the meaning of energy in the calculation of QE ground state Jiancheng Chen
[QE-users] Announcement: QE implementation in the Quantum Accelerator Tom Demeyere
[QE-users] Spontaneous polarization in monolayer Bezzerga Djamel
[QE-users] problem with parallelization Artur Durajski
[QE-users] Convergence not achieved Saiyed Tasnim Md Fahim
[QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization Guido Fratesi
[QE-users] using ESM with boundary condition "bc1" for charged slab Ghosh, Prasenjit
[QE-users] using ESM with boundary condition "bc1" for charged slab Ghosh, Prasenjit
[QE-users] using ESM with boundary condition "bc1" for charged slab Ghosh, Prasenjit
[QE-users] strange and possibly wrong values of forces in assume_isolated='2D' and/or 'esm' calculations Paolo Giannozzi
[QE-users] strange and possibly wrong values of forces in assume_isolated='2D' and/or 'esm' calculations Paolo Giannozzi
[QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 Paolo Giannozzi
[QE-users] using ESM with boundary condition "bc1" for charged slab Paolo Giannozzi
[QE-users] Error in routine init_us_2 (1): internal error: dimension of interpolation table Paolo Giannozzi
[QE-users] Error compiling QE 7.3 Paolo Giannozzi
[QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end Paolo Giannozzi
[QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table Paolo Giannozzi
[QE-users] Fail to generate my pseudopotential Paolo Giannozzi
[QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 Paolo Giannozzi
[QE-users] Nonexistent atom Error in routine read card Paolo Giannozzi
[QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization Paolo Giannozzi
[QE-users] Magnetization in isolated Zr (PAW) Sandip Haldar
[QE-users] "non-stoichiometric unit cell" Tarek Hammad
[QE-users] atomic positions/coordinates for single molecule Tarek Hammad
[QE-users] band unfolding Md Aktar Hossain
[QE-users] extraction of xas spectrum Ishiyama,Takahisa_石山貴久
[QE-users] Hubbard U Parameters in pmw.x Timrov Iurii
[QE-users] Partial charges and smearing with SIC scheme JULIEN, CLAUDE, PIERRE BARBAUD
[QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 RABONE Jeremy
[QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 RABONE Jeremy
[QE-users] Simple cubic to fcc cubic Ms. Chandrika K.
[QE-users] Issue with 'Relax' Calculation Upon Introducing Br Anion - Seeking Assistance NIKUNJ KUMAR
[QE-users] Issue with 'Relax' Calculation Upon Introducing Br Anion - Seeking Assistance NIKUNJ KUMAR
[QE-users] Issue with 'Relax' Calculation Upon Introducing Br Anion - Seeking Assistance NIKUNJ KUMAR
[QE-users] Simple cubic to fcc cubic Ramesh Kumar Kamadurai
[QE-users] Error in routine init_us_2 (1): internal error: dimension of interpolation table Karkee, Rijan
[QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table Karkee, Rijan
[QE-users] atomic positions/coordinates for single molecule Tone Kokalj
[QE-users] incorporation of one into other Gulshan Kumar
[QE-users] incorporation of one into other Gulshan Kumar
[QE-users] pw.x - understanding magnetization Ing. Martin Matas
[QE-users] strange and possibly wrong values of forces in assume_isolated='2D' and/or 'esm' calculations Giuseppe Mattioli
[QE-users] strange and possibly wrong values of forces in assume_isolated='2D' and/or 'esm' calculations Giuseppe Mattioli
[QE-users] Issue with 'Relax' Calculation Upon Introducing Br Anion - Seeking Assistance Giuseppe Mattioli
[QE-users] atomic positions/coordinates for single molecule Giuseppe Mattioli
[QE-users] [SPAM] "non-stoichiometric unit cell" Husak Michal
[QE-users] [SPAM] atomic positions/coordinates for single molecule Husak Michal
[QE-users] tstress and electric field Timon Moško
[QE-users] pw.x - understanding magnetization Abdul Muhaymin
[QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization Abdul Muhaymin
[QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization Abdul Muhaymin
[QE-users] [SPAM] "non-stoichiometric unit cell" Kazume NISHIDATE
[QE-users] [SPAM] atomic positions/coordinates for single molecule Kazume NISHIDATE
[QE-users] Fail to run an example given in QE tutorial 2022 Kazume NISHIDATE
[QE-users] What will be the Atomic Position of a Metallic Element at the Tetrahedral Interstitial Site of Ag2O ? MOSES NTSIFUL
[QE-users] Fail in using bands.x Abiodun Odusanya
[QE-users] STM images using Spin-Orbit Coupling Ortega Guerrero, Andres
[QE-users] Nonexistent atom Error in routine read card Parvathy Parameswaran
[QE-users] Is there an Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotential of Eu atom? Lorenzo Paulatto
[QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 Lorenzo Paulatto
[QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS Lorenzo Paulatto
[QE-users] simple_bse.x insufficient virtual memory Claudio Antonio Perottoni
[QE-users] Si.scf Laurent Pizzagalli
[QE-users] Too few bands Laurent Pizzagalli
[QE-users] Fail to run an example given in QE tutorial 2022 Simon Imanuel Rombauer
[QE-users] Confusion about the meaning of energy in the calculation of QE ground state Md. Jahid Hasan Sagor
[QE-users] Hubbard U Parameters in pmw.x Yin-Ying Ting
[QE-users] Error compiling QE 7.3 Federico Verdicchio
[QE-users] Error compiling QE 7.3 Federico Verdicchio
[QE-users] under estimate the bandgap in Quantum espresso PRASAD SANKALPA WANNINAYAKA
[QE-users] Fwd: under estimate the bandgap in Quantum espresso PRASAD SANKALPA WANNINAYAKA
[QE-users] Fwd: under estimate the bandgap in Quantum espresso PRASAD SANKALPA WANNINAYAKA
[QE-users] Fwd: under estimate the bandgap in Quantum espresso PRASAD SANKALPA WANNINAYAKA
[QE-users] Fermi energy shift in band structure PRASAD SANKALPA WANNINAYAKA
[QE-users] Error in restart of neb.x LIANG Xiongyi
[QE-users] PP of Ba full relativistic pseudopotential and has d-orbital SYAH FATOMI ZOHAN
[QE-users] Reg. open_grid.x Akhil g.nair
[QE-users] Si.scf wangzongyi at mail.ustc.edu.cn
[QE-users] Too few bands wangzongyi at mail.ustc.edu.cn
[QE-users] Fail to generate my pseudopotential wangzongyi at mail.ustc.edu.cn
[QE-users] How to deal with a couple files wangzongyi at mail.ustc.edu.cn
[QE-users] Fail in test cut off energy wangzongyi at mail.ustc.edu.cn
[QE-users] Fail to run an example given in QE tutorial 2022 wangzongyi at mail.ustc.edu.cn
[QE-users] Fail to run an example given in QE tutorial 2022 wangzongyi at mail.ustc.edu.cn
[QE-users] Fail in using bands.x wangzongyi at mail.ustc.edu.cn
[QE-users] atomic positions/coordinates for single molecule ludwigboltzmann.sc10 at nycu.edu.tw
[QE-users] [SPAM] atomic positions/coordinates for single molecule ludwigboltzmann.sc10 at nycu.edu.tw
[QE-users] [SPAM] atomic positions/coordinates for single molecule ludwigboltzmann.sc10 at nycu.edu.tw
[QE-users] [SPAM] "non-stoichiometric unit cell" Microsoft.com team
[QE-users] [SPAM] atomic positions/coordinates for single molecule Microsoft.com team
[QE-users] [SPAM] alpha2f.x problem ukawamura u
[QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS wenusaras
[QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS wenusaras
[QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS wenusaras
[QE-users] help 张子昊
[QE-users] Is there an Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotential of Eu atom? 임용식
[QE-users] Dear Lorenzo Paulatto 임용식
[QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end 임용식
[QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end 임용식

Last message date: Thu Feb 29 16:16:09 CET 2024
Archived on: Thu Feb 29 16:15:39 CET 2024

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