My Community

Hello,

When I do hybrid functional calculations on a parallel machine, I need to set NPAR = #processors. But I also want to use the matrix elements from the OPTIC file which is written only when NPAR=1. How can I get the OPTIC file with hybrid functional calculations? Simply commenting out the conditon in main.F that prevents the OPTIC file from being written when NPAR/=1 does not work.

Thanks

I am facing exactly the same problem with HSE calculation by vasp5.2.11. I tried to play around but still can not get OPTIC file unless setting NPAR = 1(which is not allowed for parallel calculation). Any suggestion from admin? Thanks

Is ther any one who can answer this question? I also have the same problem.