Messages by Thread
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[QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?
Piotr Szkudlarek
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[QE-users] Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online)
Oscar Baseggio
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[QE-users] [SPAM] alpha2f.x problem
526587466--- via users
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[QE-users] Broken kramers degeneracy in antiferromagnet
Francesco Delodovici
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[QE-users] Inquiry on Orthogonalizing Wavefunctions with PAW/Ultrasoft Pseudopotentials
kai wu via users
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[QE-users] Convergence of Binary alloy-reg
Gururaj Mundkur Acharya via users
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[QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message.
Wilber Muriel
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[QE-users] wrong plane average electrostatic potential
Wilber Muriel
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[QE-users] Bond population calculation
Akhil g.nair via users
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[QE-users] Error in Boltztrap code, while performing Spin Orbit Coupling (SOC) calculation
Sadhana Matth SVNIT
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[QE-users] ph.x
Elham Rezaee
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[QE-users] Requested some guidelines in First-principles molecular dynamics
Md. Jahid Hasan Sagor
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[QE-users] star1s pseudopotentitial
Akhil g.nair via users
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[QE-users] Best Hubbard occupation on the fly
Mpayami via users
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[QE-users] Calculating Dielectric Constant
Elham Rezaee
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[QE-users] Difference in tot_magnetization and abs_magnetization
Akhil g.nair via users
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[QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso
houssam eddine hailouf via users
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[QE-users] forc conv thr not converging force components?
Adam Michalchuk
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[QE-users] PBE0 convergence issue for SCF calculation
Rameswar Bhattacharjee
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[QE-users] DFT-1/2 calculation using QE
Abdul Muhaymin via users
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[QE-users] Crystal Structure changes after vc-relax
1806028 - Md. Nure- Alam-Dipu
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[QE-users] Convergence issue in spin-polarized SCAN calculation
Jing Lian Ng
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[QE-users] Fwd: Reagrding md problem in input file
Gulshan Kumar
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Re: [QE-users] SCF convergence issue after first ionic step
Giovanni Cantele
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[QE-users] Query on relaxation of my monoclinic structure
Nithish Sriram MKU-SCHOLAR
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[QE-users] the difference bettewn PH and phonopy
Zeli Xu
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Re: [QE-users] libxc needed for this functional - QE bulid with libxc
Husak Michal via users
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[QE-users] Convergence issue in relaxation calculation - reg
Nithish Sriram MKU-SCHOLAR
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[QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...
Dr. Pabitra Mandal
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[QE-users] Error while performing Phonon calculations
Lawan, Mukhtar
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[QE-users] Guidance Required for modelling CaCO3
Saiyed Tasnim Md Fahim
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[QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation
Alireza Shabani via users
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[QE-users] HP-code ERROR for PAW+ortho-atomic
Mpayami via users
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[QE-users] Plotting wavefunction at k points other than zero
Rameswar Bhattacharjee
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[QE-users] hubbard u value of mos2
XI Wenlong
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[QE-users] help for "ATOMIC_POSITIONS (crystal_sg)"
Zeli Xu
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Re: [QE-users] Thermodynamics with DFT+U
EDUARDO ARIEL MENENDEZ PROUPIN
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[QE-users] k-resolved pdos
Mina Hemati via users
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[QE-users] does the tot_charge tag in pw.x applied during scf calculation carry over to ph.x during phonon calculation?
alpin novianus via users
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[QE-users] Dielectric function calculation using epsilon.x
Ait Lamine, Lahcen
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[QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file?
alpin novianus via users
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[QE-users] calculation on the static dielectric constant
Yu, Jingjing
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[QE-users] Hp-code treating metals
Mpayami via users
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[QE-users] Projected band structure
Mina Hemati via users
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[QE-users] the units of the phonon linewidth
zhouchao via users
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[QE-users] Guidance Required for modelling CO2 adsorption on CaO
Saiyed Tasnim Md Fahim
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[QE-users] [QE-GPU] High GPU oversubscription detected
Yin-Ying Ting
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[QE-users] creating pseudopotentials
Ishiyama , Takahisa_石山 貴久
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[QE-users] Error in routine bands (1): reading bands namelist
Michal Bennar
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[QE-users] Stiffness, stress, strain tensor,
Elham Rezaee
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[QE-users] NMR of Metallic Systems
Megan Burrill
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[QE-users] Problems related to Hubbard potential when vc-relax is calculated
임용식
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[QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Elham Rezaee
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[QE-users] hp.x and background orbitals
Chad Junkermeier
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[QE-users] Stiffness Matrix
Elham Rezaee
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[QE-users] Spin Orbit Coupling (SOC) not converging
1806028 - Md. Nure- Alam-Dipu
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[QE-users] Spin Orbit Coupling (SOC) calculation not converging
1806028 - Md. Nure- Alam-Dipu
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[QE-users] [QE-USER]-restart calculation from md to vc-md/relax and vice versa to maintain zero pressure in NVT MD calculation at fixed temperature using pw.x.
Jayraj Anadani
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Re: [QE-users] users Digest, Vol 196, Issue 15
Dr.Aniruddh Bahadur Yadav via users
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[QE-users] Parity check of wave function
Rameswar Bhattacharjee
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[QE-users] Error in routine seqopn after BFGS optimzation
Akhil g.nair via users
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[QE-users] In xspectra calculation by unpolarized light
Ishiyama , Takahisa_石山 貴久
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[QE-users] Zak Phase (Z2 invariant) computation
Rameswar Bhattacharjee
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[QE-users] Example 8 of CPV
KRISHNENDU MUKHERJEE
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[QE-users] [QE-GPU] Running GPU calculations optimally
Anson Thomas
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[QE-users] [Webinar] From Superconductors to Giant Planets: A Computational Window on Materials
Dr.Mosab Banisalman
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[QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
[email protected]
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Ramesh Kumar Kamadurai via users
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
[email protected]
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
mkondrin
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
[email protected]
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Nicola Marzari via users
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
[email protected]
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Ramesh Kumar Kamadurai via users
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
[email protected]
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Lorenzo Paulatto
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
[email protected]
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Lorenzo Paulatto
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
[email protected]
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Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
[email protected]
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[QE-users] how to extract the matrix elements from the valence bands to conduction bandsat the Brillouin zone center?
Yu, Jingjing
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[QE-users] Ensuring Adiabaticity in Variable-Cell Car-Parrinello Molecular Dynamics Simulations
Vinay Maithani
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[QE-users] Help !. Relaxation 2D material with assume_isolated="2D" no work
Wilber Muriel
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[QE-users] vc-relax for ZrSnS3 - invalid np
Aleksandras Ševčik
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[QE-users] gipaw + hubbard + qe-7.2 question
Randall Hall
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Re: [QE-users] users Digest, Vol 196, Issue 3
imane BEZZAOUI
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[QE-users] Fully relativistic pseudopotential for Er element
Alireza Shabani via users
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[QE-users] the magnetic moment of iron adatom
imane BEZZAOUI
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[QE-users] Generated cube files with environ software
Chame Pallavi
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[QE-users] PROJWFC: pdos.out error using MBD
Corina Urdaniz
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[QE-users] ph.x Not writing all the dynamical matrices files
Eesha Sanjay Andharia
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[QE-users] about making two core hole pseudopotentials
Ishiyama , Takahisa_石山 貴久
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[QE-users] optimization using MBD
Corina Urdaniz