Messages by Thread
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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)
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[QE-users] How to enable symmetry in ph.x calculation
SOUMYOJIT CHATTERJEE 20211
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[QE-users] Yambo School on Many-Body Perturbation Theory (MBPT) and Excited-State Simulations
Andrea Ferretti
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[QE-users] Problem with the LDA-1/2 code (ld1)
Rishabh Saraswat
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[QE-users] Irreducible set of k-points
Lukas Cvitkovich
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[QE-users] CRASH in bands calculations.
Saim Egemen YÜCEL
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[QE-users] XMCD from Wannier90
Vahid Askarpour
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[QE-users] Regarding K path in bands calculation.
saiyadmas
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[QE-users] conflicting values for igcx Error
Francesco Ciccarello via users
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[QE-users] QE-GPU Installation on i9/RTX4070 setup
R T Phillips via users
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[QE-users] Installing QE for GPUs: LAXlib says cuSOLVER does not have cusolverDnZhegvdx
van Dam, Dr. Hubertus
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[QE-users] QE-GPU - cudafor not found
R T Phillips via users
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[QE-users] Error in bands.x "c_bands: 1 eigenvalues not converged"
jkmodi22
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[QE-users] Error message after JOB DONE
박기명
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[QE-users] Incorporation of one atom in a structure
Gulshan Kumar via users
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[QE-users] Issue with "WARNING: bfgs curvature condition failed, Theta= 0.667"
Ning ZHANG
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[QE-users] Issue with "End of File Reached, Closing Tag Not Found" Error in Quantum ESPRESSO
ASWATHY JAYAPRAKASH
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[QE-users] Issue with SCAN and libxc
Sofia Anna SCOZZIERO via users
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[QE-users] help generating pseudo potentials
Lucian D. Filip
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[QE-users] NaN Energy Issue in Quantum ESPRESSO 7.3.1 with 'twochem = .true.' for SOC Calculations
Giovanni Marini
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[QE-users] NaN Energy Issue in Quantum ESPRESSO 7.3.1 with 'twochem = .true.' for SOC Calculations
1548737453 via users
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[QE-users] Error when using "restart_mode = 'restart' "
jkmodi22
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[QE-users] Error in routine smallgk (1): Not a group
jkmodi22
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[QE-users] a problem with spline_ps = true
Magdalena Grochowska
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[QE-users] Error in routine fill_fs_grid (30):
wangzongyi via users
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Re: [QE-users] The routines to calculate Hubbard forces are very slow
Timrov Iurii
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[QE-users] space_group and nbnd in nscf bands calculation
Dr. Sheharyar Pervez Assistant Professor FES
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[QE-users] Pseudopotential for SCAN functional
Xin Zhong
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[QE-users] bfg cycle is stuck
Taswar Iqbal via users
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Re: [QE-users] users Digest, Vol 210, Issue 8
Tse, John
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[QE-users] [nscf calculation after restart_mode]
박기명
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Re: [QE-users] Difference in DOS intensity in QE and Yambo
Paolo Giannozzi
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[QE-users] [SPAM] lfcpopt does not work correctly
jibiaoli
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[QE-users] Wrong interpretation of atomic number and missing atoms in .cube file generated by pp.x utility
Ankush Bharti via users
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[QE-users] Issues with SCAN functional for molecules
Ivan Dario Arellano Ramirez
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[QE-users] Why does the output data of plot_num=7 have negative values?
Toshiharu Higuchi via users
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[QE-users] Error in Calculating Projected DOS using SCAN
AKHTAR, SAFF E AWAL (PGR) via users
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[QE-users] vc-relax-Atomic wfc used for LDA+U Projector are NOT orthogonalized
李孝红