Re: [SIESTA-L] phonon calculations

Thu, 16 Aug 2018 13:03:00 -0700 

Hi,
For example, If you have 10 atoms, you can split them into two or more different calculation by just changing MD.FCfirst and MD.FClast and keep other part same.Than combine two calculation.FC files into one calculation.FC file. 

first calculation
MD.FCfirst          1
MD.FClast           3

second calculation
MD.FCfirst          4
MD.FClast           10




On 2018-08-15 12:49, Najmeh Honari wrote:

Dear siesta users,

I terms of phonon calculations, I want to conduct different FC runs on
smaller subsets of atoms in central unit cell, on different
processors. And then combine the different FC files. Would you let me
know how I can do it?

Regards,
Najmeh Honari






















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