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Author Topic: elastic constants  (Read 12444 times)

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Offline marmotte

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elastic constants
« on: September 26, 2012, 09:27 »
Dear ATK team,

Is it possible to have the elastic constant ( a general script ) or option Adds/On with ATK 12.2.2 ?

best regards,
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Offline Nordland

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Re: elastic constants
« Reply #1 on: September 26, 2012, 17:45 »
This is the stress tensor - more or less?
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Offline Anders Blom

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Re: elastic constants
« Reply #2 on: September 26, 2012, 22:58 »
To some extent, but you first have to apply a strain to the material, so first you have to relax it to zero stress, then apply strain and compute the stress - and then be clever about the symmetries to extract B, C11, C12, and C44.
« Last Edit: September 26, 2012, 23:01 by Anders Blom »
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Offline marmotte

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Re: elastic constants
« Reply #3 on: October 2, 2012, 19:51 »
I think it should be easy to have a special option in ATK devoted for elastic constants in such manner of other codes with graphical interfaces : VASP@medea, CASTEP@accelerys... ::)
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