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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 Re: How to get charge distribution for large supercell? ( No.2 ) Date: 2017/08/25 04:35 Name: G.Banach Hi, Thank you for your suggestion. The calculation was normally finished and the results were correct. The solution of my problem was binary mode as you guessed. I was a little bit confused, that I have not got any warrning in output files despite the "level.of.fileout=1". Thank you very much for help. Best Regards GB

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