Properly outputting data to Molekel

MULTIBINIT, aTDEP, ANADDB, optics, cut3d, mrg* postprocessors

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dcellucci
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Joined: Wed Jun 09, 2010 4:18 pm

Properly outputting data to Molekel

Post by dcellucci » Mon Jun 14, 2010 7:49 pm

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?

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pouillon
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Re: Properly outputting data to Molekel

Post by pouillon » Tue Jun 22, 2010 10:36 am

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.
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain

dcellucci
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Joined: Wed Jun 09, 2010 4:18 pm

Re: Properly outputting data to Molekel

Post by dcellucci » Wed Jun 23, 2010 5:26 pm

Thanks very much!

-DCellucci

WoodDM
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Re: Properly outputting data to Molekel

Post by WoodDM » Thu Jul 01, 2010 6:33 pm

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.

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pouillon
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Re: Properly outputting data to Molekel

Post by pouillon » Fri Jul 02, 2010 4:29 pm

VESTA will also be able to read the ETSF_IO format in the near future. You might definitely want to try it.
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain

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