[Re:03] parallel calculation

Posted on : June 29, 2016 (Wed) 23:20:00

by Administrator

Dear Brix,

also a important tips when you got a wrong DOS for large unit cell:
modify the subroutine source/etaopt.f

after the line
preta=1d0/vc**(2d0/3d0)/pi

add the following line
preta=1.7d0*preta

This increases the number of reciprocal k-points and R vectors used in the calculation of the structural Green's function, but eliminates a strange behavior in DOS calculations. Concerning the number of processor, as I mentioned the code is using only OpenMP. Therefore, mpirun -np does not work unfortunately. Although there exists a version of AkaiKKR which supports mpirun, we have not yet opened it.

KKR admin