installation of gamma only version

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
ljzhang123
Newbie
Newbie
Posts: 13
Joined: Tue Oct 15, 2013 5:04 am
License Nr.: 5-59

installation of gamma only version

#1 Post by ljzhang123 » Tue Oct 13, 2015 3:06 pm

Dear vaspers
i use icc ifort mkl-blas mkl-fft3d compiled the general parallel version, that seems fast and stable, but when i use the same libraries and settings compile the gamma_only version, the SCF calculation will appear the error BRMIX: very serious problems old charge density I find that if i use the default FFT3d the problem could be solved, however the calculation rates seems not so far,and sometimes warning appear when the IALGO was set as 48. how could i do to improve the efficiency and ensure the stability at the same time

Post Reply