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How to visualize charge density using Xcrysdens Date: 2013/03/08 21:50 Name: Joao Amaral Dear All, I'm curious to how exactly can one use Xcrysdens to visualize the output from openmx, particularly charge density. I ran the Nitro Benzene.dat example, since it was the basis of the charge density plot shown in the manual, Fig 22. The calculation runs successfully, and exports the following .cube files: nben_p10.dden.cube nben_p10.tden.cube nben_p10.v0.cube nben_p10.vhart.cube Opening either of them in Xcrysdens (File -> Open Structure -> Gaussian 98 cube file) presents me with the structure, but I can't find a way to plot the charge density. Any help? Thank you, Joao Amaral

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Re: How to visualize charge density using Xcrysdens ( No.1 ) Date: 2013/03/16 02:14 Name: Zsolt Hi Joao, Why don't you try VESTA, instead: http://jp-minerals.org/vesta/en/ Best, Zsolt Re: How to visualize charge density using Xcrysdens ( No.2 ) Date: 2013/03/19 20:21 Name: Joao Amaral Hey Zsolt! Thanks! Since I only used Vesta for the atomic structure, I didn't even think about the other plot possibilities. I'll try it. Best regards, Joao

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