Dear Neelam
Other than this, it would be useful if you could also show the in/output
files of your system. While it does not seem large the memory usage
depends on the atoms/pseudopotentials you are using, size of the vacuum
(if any).
Best
Oleksandr
On 06/07/2020 11:52, Michal Krompiec wrote:
Dear Neelam,
I am by no means an expert, but from my limited experience I can say
that 4GB of RAM is not a lot, to put it mildly - but at the same time,
your system isn't large. In this case, I wouldn't use any
parallelization on k-points (pw.x -npool 1) and make use of symmetry
as much as possible (correct ibrav instead of ibrav=0). You can save
memory by reducing ecutwfc (at the expense of accuracy) - so try
choosing pseudopotentials which give you desired accuracy at the
lowest ecutwfc (use https://www.materialscloud.org/discover/sssp to
guide you).
Best,
Michal
On Mon, 6 Jul 2020 at 10:27, Neelam Swarnkar
<[email protected] <mailto:[email protected]>> wrote:
Dear expert and all
I am making the supercell of 2x1x1 total 24 no of atoms, and
perform scf calculation .but there is memory related problem
currently i am using 4gb RAM.
What can i do to solve this problem?
Thanks in advance
Neelam
_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
users mailing list [email protected]
<mailto:[email protected]>
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Oleksandr Motornyi
PhD, Data Scientist
France
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
