Dear Wannier90 users, I was reading the recent paper by authors of Wannier90 code: "Wannier90 as a community code: new features and applications". In section 3.4 they talk about the parallelisation scheme for the calculation of MLWFs using MPI (Minimisation of the spread and so on). For the calculation that I am doing using this code (with the interface from quantum Espresso 6.4.1) , these steps are quite fast. Actually, the most time consuming part is plotting MLWFs over a fine real space grid. I need to calculate MLWFs within large supercells made of 10*10*10 primitive unit cells. Then, I'm interested in running parallel calculation for this part, or interpolating the band structure or plotting Fermi surfaces. Then, my question is that if Wannier90 v. 3.0.0 has this ability to be run in parallel in order to calculate these properties, Or at the moment, one is just able to do disentanglement and Wannierisation processes with MPI?
Thank you in advance. Regards, Shima _______________________________________________ Wannier mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/wannier
