Messages by Thread
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[QE-users] davcio error in phonon restart
zhouchao via users
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[QE-users] Hydrogen atom pseudopotential files with q=1.25e and q=0.75e (PBE, USPP)
GOKHAN HASEKI
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[QE-users] Phonon calculations
BOUAFIA HAMZA
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[QE-users] Problems with scf calculation in qe 7.1 and 7.2
Serhi via users
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[QE-users] Confidential email from lplokijuhygt
Serhi via users
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[QE-users] info about eigenvectors with matdyn
patrizio . graziosi
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[QE-users] Coordinates of LDOS evaluation
Brzoza, Bartosz
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[QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs
José Xavier via users
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[QE-users] SCF gives different results for same input
Mustafa Özgür
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[QE-users] calculating formation energy
Camelia Enzevaee
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[QE-users] The issue with calculating phonons is that it can be challenging
zhouchao via users
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[QE-users] Problem installing QE in Windows 11 using Kali Linux
Dumre, Bishal Babu B
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[QE-users] Wavefunction Overlap for Different K-space Samplings (repost)
Nielsen, Carl Emil
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[QE-users] Dip in total energy during kpoint convergence testing
marekgocnik via users
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[QE-users] Problems in the compilation process
ANTONIO DOUGLAS DA SILVA GUEDES LIMA
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[QE-users] PW code crashes for negative value
Mpayami via users
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[QE-users] Wavefunction Overlap for Different K-space Samplings
Nielsen, Carl Emil
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[QE-users] Supercell and surface creation
IBRAHIM SA'ADU
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[QE-users] Clarification on the diffusion coefficient calculation
Mauro Francesco Sgroi
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[QE-users] Phonon dispersion - bad results around K point
Blair, Erik
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[QE-users] Effective mass and the unit of k
jiale shen
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[QE-users] Problem in hp.x calculation
Mint via users
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[QE-users] Cell dynamics and temperature control
Manuel Pérez Escribano
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[QE-users] Query regarding error in latest QE version 7.0
zhouchao via users
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[QE-users] Can not perform multiple optimization calculations
Chirantan Pramanik
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[QE-users] using mpirun -np with pwtk script
marekgocnik via users
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[QE-users] Finite Homogeneous Electric Field relaxation
Ortega Guerrero, Andres
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[QE-users] Error in bandstructure with TB09
Arini Kar via users
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[QE-users] Problem to get epsilon.out
Md. Jahid Hasan Sagor
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[QE-users] using pwcond.x to calculate conductivity of magnetic tunnel junction
Amadeus via users
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[QE-users] Problems while calculating electron - phonon coupling
Piotr Szkudlarek
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[QE-users] Best way to extract eigenvectors from pwscf output?
Manocha, Pratyush
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[QE-users] Compilation Issue
Vinky Chow via users
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Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)
ogunkunle
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[QE-users] To Dr. Iurii Timrov
Mpayami via users
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[QE-users] The switch: "determine_num_pert_only"
Mpayami via users
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[QE-users] Problem in relaxation process
叶 枕痕
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[QE-users] [Webinar] Atomistic-scale simulations of realistic, complex, reactive materials: overview of the ReaxFF/e-ReaxFF reactive force fields and their applications to 2D materials
Dr.Mosab Banisalman
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[QE-users] About CI-NEB job and how to go on after that
Reinaldo Pis Diez via users
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[QE-users] hp.x: Starting from finite U_in and V_in
Mpayami via users
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[QE-users] using vc-relax to find atomic positions when starting with a diffrent strucuture
marekgocnik via users
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[QE-users] hp.x with finite U
Mpayami via users
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[QE-users] MPI problem when parallelizing with more than 12 cores
a.pramos
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[QE-users] Issue with the convergence of superconductivity Tc for MgB2
saqib
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[QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge
zhouchao via users
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[QE-users] SiteMagnetization: not enough elements
pokhriyalamit
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[QE-users] unconverged issue in spin-polarized SCAN calculations
丁以民 via users
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[QE-users] Problem compiling parallel version
a.pramos
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[QE-users] Request for help in compiling thermo_pw with qe-7.1
Biswajit Pal (P21PH203) via users
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[QE-users] example18 of PHonon
Mpayami via users
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[QE-users] Error: problems computing cholesky
Chandrima Chakravarty via users
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[QE-users] Orthorhombic unit cell
sally issa
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[QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations
Peter Lai via users
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Re: [QE-users] Are my supercell 'vc-relax' calculations seem to run correctly?
Paolo Giannozzi
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[QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory
Abdul Muhaymin via users
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[QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved
Pionteck, Mike Nico
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[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
Paolo Giannozzi
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[QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1
526587466--- via users
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[QE-users] many-body perturbation theory school
Andrea Ferretti
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[QE-users] environ installation error
naval singh via users
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[QE-users] Strange behavior of projwfc.x
Giovanni Cantele
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[QE-users] Which atomic basis for PDOS calculations
Joshua J. Kas
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[QE-users] pwscf, dielectric function and q-points
KRISHNENDU MUKHERJEE
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[QE-users] [SPAM] Pw2wan unexpectedly exceeding memory limit
Stefan Velja
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[QE-users] [SPAM] To calculate dielectric constant
paul via users
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Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?
Iurii TIMROV via users
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Re: [QE-users] Are my PBE0 calculations running correctly?
Giuseppe Mattioli
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[QE-users] Number of cores and number of steps to convergence
Zack Gainsforth
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[QE-users] I'm confused about how to use PBE0
Battal Malika
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[QE-users] ibrav tag
Prarena Jamwal via users
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Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?
Giovanni Cantele
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[QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response”
Mpayami via users
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[QE-users] Electronic band structure calculation for each q in ph.x
KRISHNENDU MUKHERJEE
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[QE-users] Bands calculation with lda+U and constrained magnetization
Johnson, Miles R.
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[QE-users] Small query about NiO
poonamsharma
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[QE-users] meaning of Sym.Ops. (with q -> -q+G )
KRISHNENDU MUKHERJEE
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[QE-users] V_H potential in pp.x
Jibiao Li via users
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Re: [QE-users] Why is my ev.x gave wrong calculations of equilibrium volume?
Stefano Baroni
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[QE-users] Forcing order of degenerated states
Antoine Jay
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[QE-users] SCF correction compared to forces is large: reduce conv_thr to get better values
NM SALMA
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[QE-users] Can an increase in the basis-set increase the total energy of a system?
NM SALMA
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[QE-users] Monolayer calculation
imane BEZZAOUI
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[QE-users] Fw: Yb fully relativistic pseudopotential including 5d (spdn) from psl.1.0.0
Gebre, Meba
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Re: [QE-users] q in the star : dynamical matrix and Bravais Lattice
KRISHNENDU MUKHERJEE
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[QE-users] [SPAM] Error at calculation neb.x with DFT+U
Кайрат Курмангалеев via users
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[QE-users] dynamical matrix and Bravais Lattice
KRISHNENDU MUKHERJEE
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[QE-users] cell_dofree
Mpayami via users
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Re: [QE-users] invalid lattice parameters error
Lorenzo Paulatto
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[QE-users] Can qe calculate the vibration of phonons that are not gamma points
孟静静
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[QE-users] E-field units inconsistent
Joseph Frimpong