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How to get charge distribution for large supercell?
Date: 2017/08/05 20:33
Name: G.Banach

Dear Users

When I set up 'level.of.fileout=1' in my 'dat' file for small sytem study (80 atoms cell), i have got the 'cube' files (*.tden.cube, *.dden.cube, etc...) consisting of charge distribution. But i could not find the 'cube' files for system consisting of 360 atoms after scf calc ('level.of.fileout=1' still inside 'dat' file).
Is there any special way for creating charge files for large systems or I am missing something in my input configurations?

Regards,
GB



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Re: How to get charge distribution for large supercell? ( No.1 )
Date: 2017/08/12 09:27
Name: T. Ozaki

Hi,

There is no difference in generating cubes files in case of small- and large-scale systems.
Did you see the following message for the large-scale calculation?

The calculation was normally finished.

If not, there might be some issue related to memory shortage.
Could you try the binary mode?
http://www.openmx-square.org/openmx_man3.8/node172.html

Regards,

TO
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