Re: [QE-users] Projected Band structure (Mayuri Bora)

Dear Mayuri Bora, There are some examples inside the PP directory of the QE package, for example, example04, example05, fermisurf_example, ForceTheorem_example, ForceTheorem_example, and MolDos_example. I believe the first two are sufficient. Hope it helps. Best wishes, Marcelo Albuquerque Ph.

Re: [QE-users] Top surface layer seems to be isolated from the rest of the system

Dear QE Users, Could you please suggest any possible solution? Regards Bhamu On Tue, Jun 22, 2021 at 1:44 PM Dr. K. C. Bhamu wrote: > Dear QE Users, > > I am trying to relax the (100) surface of WO3 (SG pm-3m: 221). > The relaxation for bulk and the surface has conversed smoothly. > The problem

Re: [QE-users] CUDA-compiled version of Quantum Espresso

Hello Chiara, Maxwell and Turing architectures are not a good fit due to their reduced double precision support. They target different segment. Kepler, Pascal, Volta and Ampere are a good fit. Kepler and Pascal are old, I strongly suggest Volta and Ampere (latest being better, obviously). If you h

Re: [QE-users] MD runs out of memory with increasing number of cores

It's not easy. There is a trick (see dev-tools/mem_counter) to track the allocated memory but it requires some recompilation (possibly after some tweaking) and says something only on memory allocated with Fortran "allocate". And of course, I have tried it and it does not show anything suspicious. O