Re: [QE-users] Too many bands are not converged

Thank you very much Dr. Lorenzo Paulatto for your response. The nscf process goes well after setting diago_thr_init to 1e-7, but when only using *'ppcg'* diagonalization, the process also goes well. Now, should I only change the diagonalization? Regards, Reem On Tue, Feb 9, 2021 at 3:26 AM

[QE-users] Installing Quantum-Espresso on Cluster running Scientific Linux (Red-Hat Derivative)

I have set-up a Computer Cluster for computational research work, the specifications for the system are attached with this email. The system is running on "Scientific Linux release 7.9 (Nitrogen)" Kindly guide how to install quantum-espresso on this system ? and which compiler will deliver the

[QE-users] Linear Response and TD-DFPT

Hello all, I am introducing myself into the Time Dependent DFT to compute UV-Vis spectroscopy. Among the literature, I find that there are two approximations for that, the Linear Response and the Real Time propagation approaches... But, in some codes like CP2K an Quantum ESpresso, the implemented

Re: [QE-users] Fwd: error with qe 6.5

"decreasing" ? On Sun, Feb 14, 2021 at 8:16 PM José Carlos Conesa Cegarra < jccon...@icp.csic.es> wrote: > Dear all, > > Even decreasing ecutwfc by two orders of magnitude the error remains the > same. The PBE pseudopotentials are those included in > >

[QE-users] Fwd: error with qe 6.5

Dear all, Even decreasing ecutwfc by two orders of magnitude the error remains the same. The PBE pseudopotentials are those included in https://www.materialscloud.org/discover/sssp/table/ Please help. Mensaje reenviado Asunto: [QE-users] error with qe 6.5 Fecha: