[Re:04] Increase natmmx without reducing other parameters

Posted on : April 17, 2017 (Mon) 20:22:17

by Administrator

Dear Ikeda,

For natom=40, it is enough to use bzqlty=1 for self-consistent iteration (we normally start with bzqlty=0, to get initial rough convergence and then switch to 1). Only after having gotten a good convergence, you may increase bzqlty, say 3, to further calculate some physical quantities accurately. This is important only for memory usage but for CPU time.

Concerning the memory size, it is necessary for gfortran or old versions of Intel compiler to use
-mcmodel=medium
as compiler option to get 64bit addressing (probably you know that). Also uncomment the common statement in specx.f (now is commented out) some times solves the problems.

Best regards,

KKR Administrators