Messages by Thread
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[QE-users] How to add Hubbard U manifold labels to a PP?
Christoph Wolf
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[QE-users] unable to produce spin resolved DOS and bands using ISPIN=2
Eesha Sanjay Andharia
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[QE-users] FCC unit cell not identified as ibrav = 2
KRISHNENDU MUKHERJEE
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[QE-users] ENTROPY AT ZERO TEMPERATURE
Musa Hussien
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Re: [QE-users] Analysis of ".evp" File generated by cp.x code in quantum espresso
Kazume NISHIDATE
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[QE-users] A question regarding tot_magnetization
Giovanni Cantele
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[QE-users] Convergence Not Achived in one-step SCF Calculation
Wenda Wu
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[QE-users] running error
Haider Abbas
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[QE-users] SCF calculation of MD file
Jayraj Anadani
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[QE-users] High-entropy oxides
Connor Wilson
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[QE-users] Error in reading xml data file
Eesha Sanjay Andharia
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[QE-users] restart of 'relax' after crash ?
Ilias Miroslav, doc. RNDr., PhD.
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[QE-users] segmentation fault with smeared calculation
Johnson, Miles R.
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[QE-users] Hubbard error in dos.x and projwfc.x
Daniel B. Straus
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Re: [QE-users] K-points, smearing and hybrid functionals in metals.
Lorenzo Paulatto
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[QE-users] vc relaxation giving weird results
naval singh via users
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[QE-users] Phonons and ESM
Tom Demeyere
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[QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1
Mahmoud Payami Shabestari via users
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Re: [QE-users] Error in Band structure calculation using hybrid functionals
Simon Imanuel Rombauer
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[QE-users] questions about pseudopotential and calculating the mometum matrix
jy95vowa
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[QE-users] Fixing of positions of axis in 2-d materials
naval singh via users
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[QE-users] Error about incorrect atomic position for ESM
Jibiao Li
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[QE-users] About error: el-ph coefficient calculation disabled in noncolinear/spinorbit case
Prarena Jamwal via users
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[QE-users] forces and stress with ortho-atomic u projection
Mina Hemati via users
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[QE-users] q2r with qplot
Aleksandra Oranskaia
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[QE-users] confusion regarding the reaction activation and adsorption in reaction surface
naval singh via users
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Re: [QE-users] phonon bands shift
Nicola Marzari via users
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[QE-users] It is possible to calculate DFPT+SOC+U in QE now?
None
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[QE-users] pw2wannier allowed pseudopotentials
Edward Trewick via users
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[QE-users] gamma points calculation
naval singh via users
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[QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso
Jayraj Anadani
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[QE-users] spin polarised calculation
naval singh via users
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[QE-users] Tricky questions on the fake k-points method to get bandstructure with hybrids
Lorenzo Sponza
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[QE-users] vc relax calculation not giving desired results
naval singh via users
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[QE-users] Getting rid of negative values of phonon frequencies for lambda.x calculation
mkondrin
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[QE-users] Post processing for cp.x code in quantum espresso
Jayraj Anadani
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[QE-users] eigenvectors failed to converge
????  ; ?7?1?0?5 :   ; ???? via users
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Re: [QE-users] How to handle slab calculations (Leon Luntadila Lufungula)
Léon Luntadila Lufungula
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[QE-users] How to handle slab calculations
Léon Luntadila Lufungula
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[QE-users] Difference between plot_num = 5 and plot_num = 10 in pp.x
EMANUEL ALBERTO MARTINEZ
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[QE-users] AiiDA demo and tutorial 2022
Marnik Bercx via users
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[QE-users] error of band-structure calculations with tpiba_c
Jibiao Li
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[QE-users] New pseudopotentails compatible with 7.1
Impact Group via users
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[QE-users] Doing BOMD using cp.x by taking cg method OR cpmd using thermostate
Jayraj Anadani
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[QE-users] (1) QE-7.1 supports SR NCPP, not FR NCPP. (2) phonon does not support "ortho-atomic" HUBBARD options
None
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[QE-users] Quantum Espresso with LibXC
Johnson, Miles R.
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[QE-users] [SPAM] "Paratec" and "Eq.(7)" in output of g tensor
?????? via users
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[QE-users] New Automatic QE-->Yambo Codes version 1.0
Sitangshu Bhattacharya
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[QE-users] Ensemble_DFT simulation
KRISHNENDU MUKHERJEE
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[QE-users] Ionic contributions to the frequency dependent dielectric function using QE?
Rajender Tiwari
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[QE-users] Quantum Software Engineering Form
Stefano Taborelli via users
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[QE-users] How to fix forrtl: severe (24): end-of-file during read, unit 5, file /proc/36988/fd/0
Sahil Dani via users
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[QE-users] Electron-Phonon coupling with PAW PP
Roman Lucrezi via users
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Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?
Stefano Baroni
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[QE-users] Can QE project selected electronic states of selected atoms into the k-space?
Jibiao Li
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[QE-users] sternheimer_kernel: root not converged in phonon calculations
pboulet
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[QE-users] ESM-RISM-FCP with QE-7.1
Yun Yang
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[QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation
Jayraj Anadani
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[QE-users] Projecting electronic states in the momentum space
Jibiao Li
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[QE-users] How to add U
???? via users
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[QE-users] the definition of valence electrons of Zn in PAW pseudopotential
jy95vowa
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[QE-users] Visualizing Phonon Modes
Baer, Bradly via users
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[QE-users] Error S matrix not positive definite
DHILSHADA V.N.
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[QE-users] Decomposing energy components of individual orbitals
Phillip Thomas
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[QE-users] Lowdin charge analysis on a gold nanocluster
Nia Pollard
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[QE-users] pw2wannier90.x Example05 error
Eesha Sanjay Andharia
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[QE-users] [SPAM] CONVERSION OF CELL_PARAMETERS (Angstrom) to alat(Bohr) or celldm & cell2ibrav.x
SK
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[QE-users] Quantum Software Engineering reasearch
Stefano Taborelli via users
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[QE-users] getting empty .dyn file for phonon calculation of metal
Sushree Sarita Sahoo via users
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[QE-users] To Prof. Stefano Baroni
Mahmoud Payami Shabestari via users
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[QE-users] QE-7.1 does not support NCPP
Mahmoud Payami Shabestari via users
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Re: [QE-users] MPI in qe-6.5
Ilias Miroslav, doc. RNDr., PhD.
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[QE-users] treating one atom with two localized orbitals
Mahmoud Payami Shabestari via users