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?
Properly outputting data to Molekel
Moderators: MMNSchmitt, gonze
Re: Properly outputting data to Molekel
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
Simune Atomistics
Donostia-San Sebastián, Spain
Re: Properly outputting data to Molekel
Thanks very much!
-DCellucci
-DCellucci
Re: Properly outputting data to Molekel
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.
It reads XCrysDEN files readily and I have found it to be very robust.
Re: Properly outputting data to Molekel
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
Simune Atomistics
Donostia-San Sebastián, Spain