Re: [QE-users] users Digest, Vol 202, Issue 12

nts of users digest..." > > > Today's Topics: > >1. Not able to converge Triplet O2 with quantum espresso v 7.2 > (AKHILESH SHARMA 22909003) >2. Phonon calculation with DFT-D3 correction (Jing Lian Ng) >3. Re: Phonon calculation with DFT-D3 co

[QE-users] Phonon calculation with DFT-D3 correction

advise on what could be the possible error? Thanks! -- Best regards, *Jing Lian Ng*, PhD Student Wang Material Group The University of Texas at Austin | McKetta Department of Chemical Engineering <http://che.utexas.edu> | Wang Materials Group <https://wangmaterials

Re: [QE-users] Convergence issue in spin-polarized SCAN calculation

had no convergence issue at high kinetic energy cutoff for wavefunctions (ecutwfc > 100Ry). Thanks, Jing Lian Ng On Wed, Dec 27, 2023 at 1:34 AM Jing Lian Ng wrote: > Hello Dr Delugas, > > Pardon me if I am not replying to the thread correctly. I checked the QE > homepage and the

Re: [QE-users] Convergence issue in spin-polarized SCAN calculation

Hello Dr Delugas, Pardon me if I am not replying to the thread correctly. I checked the QE homepage and the latest release was only up to v7.2. Did you know where can I compile QE v7.3? Thank you and best regards, Jing Lian Ng 2nd Year PhD Student at University of Texas On Mon, Dec 25, 2023

[QE-users] Convergence issue in spin-polarized SCAN calculation

both libraries below, any advice would be appreciated. NCPP for Ni, O and H: PseudoDojo: http://www.pseudo-dojo.org/ SG15: http://quantum-simulation.org/potentials/sg15_oncv/ Thank you, Jing Lian Ng 2nd Year PhD Student at University of Texas

Re: [QE-users] SCAN Functional not recognized in DOS.x

--with-environ=$HOME/Environ/ make all Best, Jing Lian Ng ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free

Re: [QE-users] SCAN Functional not recognized in DOS.x

Hello Dr Ruffino, Thank you so much for the advice! After applying changes to the funct.f90, do I need to compile everything with 'make all' again? Best, Jing Lian Ng ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its

[QE-users] SCAN Functional not recognized in DOS.x

= 'smearing' degauss = 0.000735 smearing= 'gaussian' nspin = 2 ... Best, Jing Lian Ng 2nd year graduate student at University of Texas, Austin ___ The Quantum ESPRESSO community stands by the Ukrainian people

[QE-users] Error in routine tqli (200): too many iterations

# I have been struggling with this error for several days, any advice is appreciated, thanks! Best, Jing Lian Ng 1st year graduate student in University of Texas, Austin ___ The Quantum ESPRESSO community stands

[QE-users] Effect of nbnd on vc-relax

2.1.UPF FeT 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF O 15.99900 O.pbesol-n-kjpaw_psl.0.1.UPF ## Thanks, Jing Lian Ng Graduate student at CHE, University of Texas at Austin ___ The Quan

[QE-users] Error when configuring Quantum Espresso with LibXC

://drive.google.com/file/d/18m-UPt6JyYS8Y-nLDBQ1r0-8oviL-h6u/view?usp=sharing Thanks, Jing Lian Ng Graduate student at CHE, University of Texas at Austin ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about