[Wannier] VASP and wannier90 memory issues

Conn ORourke conn.orourke at yahoo.co.uk
Tue Feb 26 17:45:18 CET 2019

Hi guys, 

I am trying to use VASP with the wannier90 library interface to generate inputs, with which to run wannier90.x.

The calculation is around 100 atoms, with a 2x2x2 k-point mesh, and I am using the HSE06 functional. (The same calculation runs fine for PBEsol).

Unfortunately the calculation is running out of memory at the end of the SCF step when it starts to write the wannier90.mmn wannier90.win etc files.

In my INCAR file I have the settings:

! Wannier90 interface LWANNIER90 = .TRUE. LWANNIER90_RUN = .FALSE. LWRITE_MMN_AMN = .TRUE.
I was wondering if anyone knows if when VASP finishes the SCF electronic step and then begins to call the wannier90 parts of the code, is this done in parallel - or is it serial? 
i.e. will adding further nodes to the calculation increase the amount of memory, and allow the calculation to proceed? Or is it done on a single node irrespective and is the calculation limited by the amount of memory per node? (The amount of memory per node on the machine I am using is 128Gb)
Has anyone else experienced this problem, and if so how did you circumnavigate it?
Thanks for any help,Conn
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