Memory usage by VASP-5.4 HSE06 calculations

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Memory usage by VASP-5.4 HSE06 calculations

Postby deepashri » Sat Apr 15, 2017 9:27 am

Dear All,

I have been working on a tetragonal bulk system (semiconducting) with a 16 atom unit cell consisting of 68 electrons. The K-mesh used is 8x8x4. I am using HSE06 functional and performing scf calculations. Following are some important parameters in the INCAR file,

ISMEAR = -5
ECUT=450
ALGO = Normal / Damped
HFSCREEN = 0.2

Job is running on 2 nodes with 28 processors each with 256Gb memory per node. The job consumes entire memory on the nodes and finally gets killed.

The plane waves involved in the calculation are 54000.

Is it really expected that calculations with HSE06 functional use so much memory? What may be causing the issue? Suggestions will be appreciated.

Thanks in advance.
deepashri
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