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Properly outputting data to Molekel

Posted: Mon Jun 14, 2010 7:49 pm
by dcellucci
Firstly I'd like to say that learning how to use abinit has been one of the best experiences I've ever had with a scientific code. The tutorials have been straightforward and helpful, and I've found myself returning to them again and again for reference.
I've had success using cut3d to convert the density files so that they can be examined in both xCrySDen and OpenDX, and I'd like to try my hand at getting them to work on Molekel as well. However, Molekel has so many different formats that I am unsure which one I should choose when importing the converted density file into the program.
Does anyone know the file extension I should choose when saving the file?

Re: Properly outputting data to Molekel

Posted: Tue Jun 22, 2010 10:36 am
by pouillon
I'm not an expert of Molekel. However, looking at the documentation, it seems that you'll get more flexibility if you use the Gaussian cube format.

Re: Properly outputting data to Molekel

Posted: Wed Jun 23, 2010 5:26 pm
by dcellucci
Thanks very much!

-DCellucci

Re: Properly outputting data to Molekel

Posted: Thu Jul 01, 2010 6:33 pm
by WoodDM
I would also urge you to examine VESTA, available from http://www.geocities.jp/kmo_mma/crystal/en/vesta.html
It reads XCrysDEN files readily and I have found it to be very robust.

Re: Properly outputting data to Molekel

Posted: Fri Jul 02, 2010 4:29 pm
by pouillon
VESTA will also be able to read the ETSF_IO format in the near future. You might definitely want to try it.