[Pw_forum] QE-GPU performance

Dear users and developers Currently I am using two Tesla K40m cards for my computational work on quantum espresso (QE). My GPU enabled QE code running very slower than normal version. My question was weather particular application will be fast only in some versions of CUDA toolkit? (as mentioned

[Pw_forum] Updates to the Library of Crystallographic Prototypes

We've updated the Library of Crystallographic Prototypes (the old NRL Crystal Structure) site: http://www.aflowlib.org/CrystalDatabase/ First off, we added a sortable prototypes index ( http://www.aflowlib.org/CrystalDatabase/prototype_index.html), so you and find any structure by its name,

Re: [Pw_forum] pw2casino + SOC

Thanks for your replies. If you consider the expansion of KS wave functions in the plane-wave basis we have the form [image: Inline image 3] The sum is over a special set of k vectors and energy bands. I need exactly Cnk (G) coefficients when SOC is considered in our calculations. Best, p. s.

[Pw_forum] Error in Phonon dispersion calculation

Hi all, I am getting an error while computing the phonon dispersion of a 2D material layer similar to trilayer graphene. I am using the example no 14 of Phonon as the guide. As per the procedure first, I perform an SCF calculation with the k-point grid of 15 X 15 X 1, followed by a ph.x