Isotope substituted crystals

Total energy, geometry optimization, DFT+U, spin....

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Klanker
Posts: 1
Joined: Wed Nov 05, 2014 5:28 am

Isotope substituted crystals

Post by Klanker » Wed Nov 05, 2014 5:30 am

Dear Colleagues,

Could anyone consult me please whether or not it is possible to optimize the geometry of isotopically substituted crystals in ABINIT? I know that the code for calculating IR- and Raman spectra can do that, but I am interested namely in the geometry optimization procedures.

Thank you!
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thomaskbrent
Posts: 2
Joined: Wed Jan 21, 2015 7:02 am

Re: Isotope substituted crystals

Post by thomaskbrent » Wed Jan 21, 2015 7:05 am

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