Messages by Thread
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[QE-users] How to determine the ei(i) and x0(i)
imane BEZZAOUI
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Re: [QE-users] Error Installing KGEC
Paolo Giannozzi
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[QE-users] Regarding Elastic Property Calculation using "thermo_pw" with ibrave=0
Rameswar Bhattacharjee
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Re: [QE-users] users Digest, Vol 186, Issue 28
SPPU/05097P/2021 OYOMO BILL C
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[QE-users] How to solve Error in routine C_bands Too many bands are not converged?
AISWARYA CHANDRAN
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[QE-users] How to solve the error :Error in routine C_bands Too many bands are not converged ??
Aiswarya Chandran
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[QE-users] How to grnrrate complete q-points from the reduced number of q-points by ph.x executable
SPPU/05097P/2021 OYOMO BILL C
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[QE-users] Fwd: How to generate complete q-points from reduced number of q-points by ph.x
SPPU/05097P/2021 OYOMO BILL C
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Re: [QE-users] "d3q" with QE7.1__d3_qq2rr.x error (Lorenzo Paulatto)
xin.jin
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[QE-users] Error in routine update_environ_charges
naval singh via users
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[QE-users] "d3q" with QE7.1__d3_qq2rr.x error
xin.jin
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[QE-users] Quantume Espresso 6.1, 6.4.1, 6.5
KRISHNENDU MUKHERJEE
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[QE-users] [QE-users-NEB] how to load energy and force for initial and final states from PW before NEB calculation
Thanh Ngoc Pham
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[QE-users] QE 7.1 and gipaw
Carlo Nervi
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[QE-users] Problem in volume relaxation
Julaiba Tahsina Mazumder
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[QE-users] problem in optimizing K points
Julaiba Tahsina Mazumder
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[QE-users] Reading displacements from the matdyn.modes file
Piotr Szkudlarek
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[QE-users] switched phonon mode symmetries
Elio Physics
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Re: [QE-users] Problem in ph.out (phonon)
Paolo Giannozzi
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[QE-users] Where and how the "eigendisplacements z" is calculated?
xin.jin
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[QE-users] Memory issues using pw.x
Joe Page
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[QE-users] Phonon calculation not converging with vdw-df2-b86r
Michele Re Fiorentin
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[QE-users] How to generate Γ-centered k-point grid ?
NM SALMA
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[QE-users] Restart of hp.x
Chame Pallavi
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[QE-users] Download old versions of QE
Schubert Yannick via users
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[QE-users] STM image using pp.x
imane BEZZAOUI
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[QE-users] activation barrier for protonation coming out to be zero
naval singh via users
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Re: [QE-users] HP code not recognizing DFT+U is active
Paolo Giannozzi
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[QE-users] Convergence problem in alloy
kh_f_69 via users
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[QE-users] Problem with PBE0 calculation
Rameswar Bhattacharjee
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[QE-users] 3d-rho resolution
Aleksandra Oranskaia
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[QE-users] Segmentation fault when including V Hubbard parameter
a.pramos
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[QE-users] Stress values from vc-relax and scf are different
Aritri Roy
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[QE-users] Issue in plotting O2 orbitals
PARVEEN N/A
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[QE-users] Is it possible to optimise the geometry using grimme D3 , M06 and HSEfunctional .?
AISWARYA CHANDRAN
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[QE-users] using Hybrid functional in QE
Rameswar Bhattacharjee
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[QE-users] [SPAM] LDOS using projwfc.x
I . bezzaoui
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[QE-users] run qe nscf calculation using ase
Impact Group via users
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[QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS
Kefan Chen
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[QE-users] QE Multi-GPU mpirun run command
Vijeta Sharma
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[QE-users] TiO2 negative frequencies
Connor Wilson
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[QE-users] [QE-GPU] Problems with error addusdens_gpu : error # 1 cannot allocate aux2_d
Nelson Andrés Naveas Ríos
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Re: [QE-users] ph.x Raman calculations
Jessica Johnson
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[QE-users] error: from sym_rho_init_shell : lone vector
Geng Sun
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[QE-users] Format of the kpoints file
아리담싼니얼
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[QE-users] Running QE on Amazon Web Services
Nurit Manukovsky
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[QE-users] pw.x, Green function method, finite size
KRISHNENDU MUKHERJEE
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[QE-users] Band structure calculation
Rameswar Bhattacharjee
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[QE-users] Lindhard Response Function
Ramesh Kumar Kamadurai via users
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[QE-users] Phonon Dispersion of graphene
KRISHNENDU MUKHERJEE
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[QE-users] Out of memory in spin-polarized calculations?
Aulia Sukma Hutama via users
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[QE-users] Phonon Dispersion of graphene
Md. Jahid Hasan Sagor
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[QE-users] How QE calculates Fermi level of an insulator
Shenli Zhang
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[QE-users] Convergence testing for charge density
Léon Luntadila Lufungula
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[QE-users] normal modes for phonon calculation
naval singh via users
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[QE-users] nosym=.TRUE., input k-points and CELL_PARAMETERS
KRISHNENDU MUKHERJEE
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[QE-users] Run error of using M06 functional with libxc 6.0.0
Jibiao Li
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[QE-users] Run error of using PBE+D3/M06 functional with libxc 6.0.0
Jibiao Li
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[QE-users] katalitic (Catalyst Research Cloud) International Workshop (Recording)
Minkyu Park
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[QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction
Manocha, Pratyush
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[QE-users] How to define boxes for LDOS calculation?
imane BEZZAOUI
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[QE-users] Convergence tests for slabs
Léon Luntadila Lufungula
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Re: [QE-users] Huge difference in the total and Fermi energies in vc-relax, scf and dos
Paolo Giannozzi
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[QE-users] SCF energy rise up from iteration 2
Rameswar Bhattacharjee
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[QE-users] Symmetry - Centered cell reduction
Fnukal Frantisek via users
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[QE-users] How to specify starting magnetization for different intermediate images in a single NEB input
PARVEEN N/A
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[QE-users] Error when performing HSE calculations
Elio Physics
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[QE-users] the magnetic anisotropy energy
imane BEZZAOUI
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[QE-users] new hubbard U syntax in QEv7.1
Geng Sun
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[QE-users] Changing functionals parameters
Ricardo Cecconello
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[QE-users] on k-point mesh
Mahmoud Payami Shabestari via users
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[QE-users] postprocessing with plotband.x
henry odhiambo via users
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[QE-users] NEB calculation for spin containing system
PARVEEN N/A
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[QE-users] use occupation matrix
Mahmoud Payami Shabestari via users
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[QE-users] using occupation matrix in DFT+U
Mahmoud Payami Shabestari via users
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[QE-users] using occupation matricx in DFT+U
Mahmoud Payami Shabestari via users
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[QE-users] Blue moon ensemble calculations in quantum espresso
Payal Chaudhary
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[QE-users] pp.x: iflag=1 for the plot_number=0
Aleksandra Oranskaia
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[QE-users] Correct procedure: CIF to slab with convergence tests
Léon Luntadila Lufungula
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[QE-users] Run error of input_dft with libxc 4.3.4
Jibiao Li
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[QE-users] Run error of M06 exchange with libxc 4.3.4
Jibiao Li
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[QE-users] error in raman spectrum calculation with SOC
V Sanger via users