Messages by Thread
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[QE-users] CPMD Setup Guidelines for Metallic 2D Heterostructure System
Ms.Shruthi A S via users
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[QE-users] QE convergence problem for molecular crystal
Si, Pradip via users
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[QE-users] Regarding the optimization of SCF calculations in supercells
Mateus Corradini Lopes
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[QE-users] Regarding query about HSE run in Quantum espresso
BINOY CHANDRA DEY via users
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[QE-users] Raman with DFT+U
Angsula Ghosh via users
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[QE-users] How does one read a wfck2r.x Post-processed file?
By_Doma via users
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[QE-users] [SPAM] Re: How does one read a wfck2r.x Post-processed file?
By_Doma via users
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[QE-users] How does one read a wfck2r.x Post-processed file?
By_Doma via users
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[QE-users] Parallelization levels
Abdesalem Houari via users
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[QE-users] Poor GPU scaling for Gamma-point-only calculation on multiple GPUs
Wang Xing
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[QE-users] Error in band structure calculations
Zhao Yi-Feng
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[QE-users] alat Units in VC-relax query
Sri Matta via users
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[QE-users] ?????? Which matrix the 'fildvscf' tag will calcualte?
???????? via users
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[QE-users] 答复: users Digest, Vol 214, Issue 10
Zhao Yi-Feng
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[QE-users] Which matrix the 'fildvscf' tag will calcualte?
???????? via users
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[QE-users] The long time takes in calculation of Computing stress and pressure during vc-relax
Zhao Yi-Feng
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Re: [QE-users] Format of the interatomic force constant .fc file
Lorenzo Paulatto
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[QE-users] VC_relax calculation
fatemeh mahmudi
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[QE-users] SCF Convergence Nosym
Ian Dunn via users
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Re: [QE-users] DFT+U+V neighbour allocation extremely slow and not parallelized
Timrov Iurii
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[QE-users] QE-GPU
Holger Euchner
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[QE-users] [SPAM] Electron-phonon coulpiong with Hubbard U
308481662 via users
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[QE-users] Request for resolving my issue
Danish Raaza via users
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Re: [QE-users] users Digest, Vol 213, Issue 23
Barsha Pal
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[QE-users] bfgs failed after 25 scf cycles and 23 bfgs steps, convergence not achieved
Barsha Pal
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Re: [QE-users] [SPAM] Incorrect Visualization of Ba₂ZrS₄ Body-Centered Tetragonal Structure in XCrySDen from Quantum ESPRESSO Input
Husak Michal via users
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[QE-users] Meaning of three G vectors sets
Lorenzo Sponza
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[QE-users] Units of velocity
Annam, Roshan Sameer
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[QE-users] Compatibility of lelfield = .true. with PAW Pseudopotentials
Minsung An
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[QE-users] Regarding not saving .xml in tmp directory
BINOY CHANDRA DEY via users
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[QE-users] Raman intensity can not display
LIANG Xiongyi
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[QE-users] Help in spin polarized calculation for surface dangling bonds
Lorenzo Sponza
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[QE-users] Error in NEB calculation: BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
jkmodi22
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[QE-users] which dispersion correction works for spinorbit ?
milias
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[QE-users] QE and BoltzTraP2 " inconsistent set of k points "erroe
YOSHIZAKI Takashi
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[QE-users] self_energy_storage.f90: warning #5462: Global name too long
孙家法
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[QE-users] Charge density difference calculation
owais farooq
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[QE-users] [QE-user Stress tensor result difference between qe and vasp
np_wangyi
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[QE-users] Regarding unit conversion for polarisation from C/m2 to C/m
jkmodi22
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[QE-users] Correct symmetry setup NaCl
Ian Dunn via users
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[QE-users] Vacuum potential after using assume isolated= 2d
NILOTPAL DEKA
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[QE-users] unit mismatch between PH generated frequencies and manually generated eigenvalues
Shubham Patel
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[QE-users] Test-suite failures with parallel QE
Ian Dunn via users
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[QE-users] importexport_binary.x executable missing in latest QE versions
Yuvam Bhateja via users
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[QE-users] How to Get the Occupation Number from QE?
谭 聪
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[QE-users] output file of Ni.pp shows namelist plot not found orinvalid.
owais farooq
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[QE-users] Problem with mBJ (tb09, meta-gga) calculations
Sergeev Gregory
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Re: [QE-users] QE crashes with non-local functionals
Pietro Davide Delugas
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[QE-users] Test-suite failing QE-7.4.1
Ian Dunn via users
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[QE-users] Issue when running phonon calculations with ph.x (qe.7.3.1)
H. BOUAFIA
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[QE-users] Elastic Constant with PWSCF in Quantum Espresso
Jonathan Konyi Kakulu
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[QE-users] Working principle of press tag in vc relax calculation
Anupriya Nyayban
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[QE-users] Symmetry Not Recognized in SCF Calculation for a 2D Carbon Allotrope (ibrav=6)
Zimmi Singh
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[QE-users] Symmetry handling for solid solution
Deoyani Shelke via users
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[QE-users] Carbon nanotube maker
Kazume NISHIDATE
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[QE-users] Issue with Molecular Orbital Plot in Quantum ESPRESSO (Cu₂Cl₆ System)
Prem Prakash Sahu
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[QE-users] QE build for Windows under MSYS2 ....
Michal Husak via users
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[QE-users] Electronic-structure simulations for user communities at large scale facilities
Nicola Marzari via users
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[QE-users] pw.x - regrouping atoms
Fnukal Frantisek via users
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[QE-users] Query Regarding Unusually Large Binding Energies for Co/Ni Doping on a substrate
ASWATHY JAYAPRAKASH
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[QE-users] Issue regarding electrostatic potential profile
Ankush Bharti via users
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[QE-users] Segmentation fault while using Wannier90 with Qauntum ESPRESSO
Yuvam Bhateja via users
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[QE-users] Xcryden :Warning message "Huge number of bonds "
Ms. Chandrika K. via users
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[QE-users] V2C showing V-V bonds
Ms.Shruthi A S via users
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[QE-users] Compilation issue under MacOs: 7.3 versus 7.3.1
Giovanni Cantele
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[QE-users] Query Regarding Zero Activation Energy in NEB Calculations
ASWATHY JAYAPRAKASH
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[QE-users] Relativistic momentum operator
Thomas Brumme
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[QE-users] [vc-relax and ion-convergence(3) error]
박기명
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[QE-users] Phonon calculation does not finish
徳山和映 via users
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[QE-users] Error during fqha.x calculation
Suraj P
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Re: [QE-users] QE version causing difference (Gulshan Kumar)
EDUARDO ARIEL MENENDEZ PROUPIN
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[QE-users] assignments of N-K edge XAS peaks in NH2CH3
Ishiyama , Takahisa_石山 貴久
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[QE-users] Compiling optimal QE in HPC
Abdul Muhaymin via users
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[QE-users] Problem in Band Gap Calculation Using PBE with Different Pseudopotentials
Zahid Rashid via users
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[QE-users] QE version causing difference
Gulshan Kumar via users
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[QE-users] Issue with scf_elastic_constants Calculation in thermo_pw (frozen_ions=.FALSE.)
Vinay Maithani
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Re: [QE-users] Discrepancy in k-point sampling
Giovanni Cantele
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[QE-users] Details of Automatic FFT Grid Size Calculation
Dyer, Brock
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[QE-users] Xsf to cube
Meysam Pazoki via users
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[QE-users] Problem stabilizing a di-anionic molecule
Christoph Wolf
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[QE-users] [Webinar Announcement] 𝗨𝗻𝗱𝗲𝗿𝘀𝘁𝗮𝗻𝗱𝗶𝗻𝗴 𝗮𝗻𝗱 𝗔𝗽𝗽𝗹𝘆𝗶𝗻𝗴 𝗧𝗵𝗲𝗿𝗺𝗼𝗱𝘆𝗻𝗮𝗺𝗶𝗰 𝗖𝗮𝗹𝗰𝘂𝗹𝗮𝘁𝗶𝗼𝗻𝘀 with 𝗠𝗮𝘁𝗲𝗿𝗶𝗮𝗹𝘀 𝗦𝗾𝘂𝗮𝗿𝗲
Minkyu Park
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[QE-users] Format of the dynamical matrix
宋克楠
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[QE-users] gww.x doesn't support `-in` flag
Abdul Muhaymin via users
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[QE-users] relax calculation on MD snapshots
Chirantan Pramanik
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[QE-users] QE for HgTe with Spin-Orbit Coupling
sally issa
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[QE-users] Transport calculation in wannier90 with ht_read = .true.
Yuvam Bhateja via users
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[QE-users] Pseudo generation for meta-GGAs
Sofia Anna SCOZZIERO via users
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[QE-users] Sorting issues in transport calculations in Graphene nanoribbon
Yuvam Bhateja via users
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Re: [QE-users] Electron Mobility Calculations
Melsa Rose Ducut via users
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[QE-users] Absolute Magnetization diverging
Johnson, Miles R.
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[QE-users] ph.x stuck after modes number estimation
Buccella Giacomo (RSE)