Messages by Thread
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[QE-users] Löwdin charge analysis
Ms. Chandrika K. via users
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[QE-users] How to obatin orbital projected band structre
Narayanan Namboodiri P via users
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[QE-users] orbital magnetic moment
Peng, Cheng
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[QE-users] QE 7.3.1 Raman Tensor Form
Tang, Weilun via users
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[QE-users] How to use Quantum ESPRESSO for QM/MM simulation
Yuvam Bhateja via users
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[QE-users] constrained DFT calculations with QE
Alain Delgado Gran via users
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[QE-users] LOBSTER Alternative Tool for Norm-Conserving hgh Pseudopotential
Tang, Weilun via users
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[QE-users] NEB calculation gives negative relative energies and does not converge
imane BEZZAOUI
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[QE-users] fnosep selection in CP calculation in Quantum Espresso
522mm1001 (Sankhasubhra Mukhopadhyay) via users
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[QE-users] PDOS Hybridization / Extra State
Tang, Weilun via users
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[QE-users] ph.x diverges when restart
Yujia Teng
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[QE-users] Regarding High Negative Pressure During vc-relax Calculation
522mm1001 (Sankhasubhra Mukhopadhyay) via users
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[QE-users] Regarding vc-relax of Ti3C2O2
SAI VARUN RAGI .
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[QE-users] Error in my epsilon.x calculation for MASnBr3
Ebiyibo Collins Ouserigha
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[QE-users] Supercell Ph.x Slow Parallel Calculation
Tang, Weilun via users
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[QE-users] Collapse of 316L stainless steel structure
Yuvam Bhateja via users
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[QE-users] pw2bgw - Hubbard U not valid?
Ian Shuttleworth
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[QE-users] Print raw electron-phonon coupling matrix elements
Farhat, Afifa
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[QE-users] Norm-Conserving (NC) PPs for rare earth elements
jibiaoli
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[QE-users] [Spin Texture]
박기명
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[QE-users] Relaxation of MoN/MoP2 heterostructure stops before force convergence despite SCF convergence
BINOY CHANDRA DEY via users
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[QE-users] the modeling of a hybrid semiconductor structure with ibrav=0 and nosym=.true.
Мищенко В . Н .
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[QE-users] Directory mismatch and too few bands problem in split irr calculation in ph.x
Yujia Teng
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[QE-users] Way forward for further calculations of bands, pdos
Sagar Dahal
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[QE-users] Request for solution in q4 of phonon
Sagar Dahal
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[QE-users] Ph.x Raman Tensor Question
Tang, Weilun via users
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[QE-users] scf and nscf inputs after vc-relax
Ebiyibo Collins Ouserigha
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[QE-users] [matrix diagonalization]
박기명
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[QE-users] For constant potential simulation in pw.x
ww
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[QE-users] Dielectric constant of Bi2Te3 from ph.x seems too large
Vahid Askarpour
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[QE-users] error in postprocessing with dos.x and projwfc.x QE 7.4.1
giuseppe . mattioli
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[QE-users] Regarding Optical properties calculations
Shyam Sundar Sharma mm25d802
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[QE-users] [wfc*.dat files after scf calculations]
박기명
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[QE-users] Problems with Relax and EPC Calculations in QE
谢征奥
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[QE-users] apply_U in Hubbard U implementation
Aditya Putatunda
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[QE-users] pp.x segfaults for occuapations='fixed' and nspin=2 calculation
Konrad Gruszka via users
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[QE-users] Broken link for pp.x documentation on QE website
Prem Prakash Sahu
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[QE-users] Meta-GGA consistent pseudopotentials
Slot, M. (Mark, Student M-AP)
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[QE-users] 回复: SCF calculation with SOC fails to converge
Wang, Aolei via users
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[QE-users] 回复: [EXT] SCF calculation with SOC fails to converge
Wang, Aolei via users
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Re: [QE-users] SCF calculation with SOC fails to converge
猛猛
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[QE-users] Large Difference in HOMO/LUMO Levels Between SCF and NSCF for Slab Calculation
Ms. Chandrika K. via users
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[QE-users] Constrained_magnetization ='atomic' and starting_magnetization conflict in QE 7.2
Alpin Novianus Tatan
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[QE-users] Files produced by pw.x in MD run
Mateusz via users
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Re: [QE-users] nscf Calculation crash
Paolo Giannozzi
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[QE-users] [QE-GPU] [PHonon] Runtime Crash in ph.x (v7.5 OpenACC) during Electron-Phonon Calculation (elphon.f90)
Dolon Pal via users
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[QE-users] Quantum Espresso
Muhammad Ishfaq via users
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[QE-users] SOC SCF not converging
Barsha Pal
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[QE-users] Magnetic force theorem analysis in Quantum ESPRESSO
Yashika Gautam via users
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[QE-users] Fwd: problems computing cholesky decomposition error while running bands calculation using QE 7.1 - reg
Nithish Sriram MKU-SCHOLAR
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[QE-users] how to read the plane wave coefficient of wavefunction?
半城烟沙 via users
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[QE-users] SCF potential in Born effective Charge
Shubham Patel via users
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[QE-users] DOS and band structure calculation for a ferromagnetic insulator
sdipak
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[QE-users] Problem launching NEB calculation on the server
imane BEZZAOUI
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[QE-users] Question on the handling of the analytical
Erik Hansen via users
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[QE-users] Can epsilon.x compute off-diagonal dielectric tensor elements?
Md Jahid Hasan Sagor
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[QE-users] qe v7.5 self test metaGGA-spin.in failed. Cause for concern?
Michael Dayan via users
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[QE-users] functional name unknown
Vahid Askarpour
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[QE-users] Orbital-Resolved Magnetic Anisotropy Analysis in Quantum ESPRESSO
Yashika Gautam via users
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Re: [QE-users] Phonon–EPW Discrepancy in MoS2 Calculations near Gamma Point
Vahid Askarpour
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[QE-users] Raman spectra for metallic system in QE
Shubham Patel via users
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[QE-users] All-electron wave function from pw.x calculation with PAW pseudopotentials
Toriyama, Michael Y. via users
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[QE-users] Acoustic Sum Rule Frequency Question
Tang, Weilun [M S E] via users
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[QE-users] "Error in routine davcio (13): error writing file ./CrI3.hub " when running pw2bgw
猛猛
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[QE-users] Electron-Phonon calculation with Hubbard-U in QE
Koyendrila Debnath via users
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[QE-users] Question on the handling of the analytical gradients in vc-relax calculations
Erik Hansen via users
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[QE-users] Adhesion Work
michele de angelis
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[QE-users] Structure Relaxation on Charged System Smearing Convergence Question
Tang, Weilun [M S E] via users
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[QE-users] Unit of macroscopic average in average.x calculations
jkmodi22
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[QE-users] Casimir scattering
Annam, Roshan Sameer
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[QE-users] High-symmetry path in bands.x differs from K_POINTS input
wenusaras
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[QE-users] Convergence problems - CeO2 slab (3x3)
Guilherme Perez Slompo via users
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[QE-users] GC-SCF_calculation of adsoprtion energy using GC_SCF method
Saroj Kumari, Dr
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[QE-users] NEB calculation
imane BEZZAOUI
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[QE-users] NEB convergence
imane BEZZAOUI
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[QE-users] Why does num=7 have positive and negative values?
Toshiharu Higuchi via users
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[QE-users] Best Strategy for Raman Mode Calculation in Magnetic Insulators Using QE
sdipak
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[QE-users] pw2bgw.x error in routine davcio (13): error writing file "./.hub1"
半城烟沙 via users
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[QE-users] Error in Phonon Calculations 'routine set_irr_sym_new (2811)'
Shubham Patel via users
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[QE-users] Re-QE input file clarification
Jodan Ebaya
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[QE-users] QE-input file clarification
Jodan Ebaya
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[QE-users] Wavefunctions not readable from SCF in band structure calculation
Sergio Correal Lopez via users
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[QE-users] NEB calculation to investigate the energy barrier
IMANE BEZZAOUI
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[QE-users] How to calculate the Dynamical quadrupoles in the qe v7.5?
???????? via users
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[QE-users] setting in d3_tk.x input file
Annam, Roshan Sameer
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[QE-users] Does max value of k points in BZ change based on sampling?
Md Jahid Hasan Sagor
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[QE-users] Installation error of qe-7.5
jibiaoli
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[QE-users] Out of Memory on GPU cluster with SOC
Christian Kern
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[QE-users] Vc-relax file is keep on running
Monika Srivastava via users
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[QE-users] Clarification on the Atomic Coordinate System in Geometry Relaxation
Erik Hansen via users
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[QE-users] Add molecules in the metal slab
TUBAI CHOWDHURY
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[QE-users] Can phonon calculations be done on a GPU?
???????? via users
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[QE-users] Clarification on the Atomic Coordinate System in Geometry Relaxation
Erik Hansen via users