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
Hybrid functionals and OPTIC file in VASP5
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mf081
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Hybrid functionals and OPTIC file in VASP5
Last edited by mf081 on Wed Aug 05, 2009 11:43 am, edited 1 time in total.
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superyoyo
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Hybrid functionals and OPTIC file in VASP5
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
Last edited by superyoyo on Tue Jun 14, 2011 6:26 pm, edited 1 time in total.
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jjhskang
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Hybrid functionals and OPTIC file in VASP5
Is ther any one who can answer this question? I also have the same problem.
Last edited by jjhskang on Fri May 25, 2012 1:08 am, edited 1 time in total.