Optical properties with VASP?

Muhammad Adnan Saqlain @Muhammad-Adnan-Saqlain

16 September 2016 1 1K Report

Can anyone tell me if I can use ALGO = normal for LOPTIC calculation in VASP?

The vasp example file (http://cms.mpi.univie.ac.at/wiki/index.php/Dielectric_properties_of_SiC) recomends ALGO = exact.

However, if I use ALGO = exact, the calculation fails to run, giving an error like

mpirun noticed that process rank 8 with PID 14542 on node

any help would be highly appreciated.

Adnan

Muhammad Adnan Saqlain

I have tested the ALGO=EXACT and ALGO=NORMAL for a well known system and got exactly the same results with both ALGO. my problem is that I have a very large system, for which ALGO=EXACT failed but I was successful to finish the job with ALGO=NORMAL.

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