[ase-users] Phonon calculation for 12C/13C graphene?

[Jens Jørgen Mortensen]

On 01/04/2016 02:46 PM, Toma Susi wrote:
> Greetings,
>
> Has nobody run into this issue, or worked with different isotopes..?

Problem solved :-)

https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2016-January/003830.html

Jens Jørgen

> Cheers,
> Toma
>
>
>> On 29 Dec 2015, at 11:21, Toma Susi <toma.susi at univie.ac.at 
>> <mailto:toma.susi at univie.ac.at>> wrote:
>>
>> Dear GPAW users,
>>
>> I have been running calculations with the primitive two-atom graphene 
>> unit cell, expanded into a supercell for a phonon band structure 
>> calculation, and after some help from the list a while back, these 
>> are now quite successful.
>>
>> However, I would like to run a calculation for mixed graphene, ie. 
>> graphene with one atom of 12C and another of 13C to see how this 
>> affects the phonon bands. In ASE, it seems to be possible to specify 
>> the atom isotope by changing the “mass” attribute.
>>
>> Thus, in my script, after reading in the structure, I have specified:
>>
>> atoms[0].mass = 12.0
>> atoms[1].mass = 13.003355
>>
>> And this does seem to change the masses as desired, at least in an 
>> interactive run. The rest of the calculation runs as normal, but in 
>> the end, the phonon bands are absolutely unchanged from a “normal” 
>> calculation. I’ve attached the script.
>>
>> Is there another way to do this, or is this not possible at all for 
>> some reason?
>>
>> Thank you!
>>
>> <calc_k.py>
>>
>> ------------------------------------------------------------------------
>> Dr. Toma Susi
>> Principal investigator
>> FWF Project HeQuCoG
>> University of Vienna, Austria
>>
>> http://mostlyphysics.net <http://mostlyphysics.net/>
>>
>> "Love is the only emotion that enhances our intelligence."
>> -Humberto Maturana
>>
>
>
>
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