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qery about number of dynamical matrices 
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Joined: Thu Aug 03, 2017 1:23 pm
Posts: 30
University: panjab univ
Post qery about number of dynamical matrices
Dear sir,
In some codes like ELK, while calculating superconducting transition temperature, by supercell method , hundered of dynamic matrices are formed e.g in case of a AB3 material [with 4 atoms in unit cell ] 120 dynamic matrices were formed.

does similar number of dynamical matrices are formed while calculating in EPW CODE. or Is it just specific to supercell method and not for DFPT.

top gun


Mon Oct 15, 2018 10:00 am
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 573
University: Oxford
Post Re: qery about number of dynamical matrices
Dear topgun,

It depend.
In the case of QE/EPW, the number of dynamical matrices depend on your q-point grid. The denser the q-point grid the more dynamical matrices you will have.

Best wishes,
Samuel

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Dr. Samuel Poncé
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University of Oxford
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Mon Oct 15, 2018 1:43 pm
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Joined: Thu Aug 03, 2017 1:23 pm
Posts: 30
University: panjab univ
Post Re: qery about number of dynamical matrices
thanks for the reply

top gun


Tue Oct 16, 2018 3:19 am
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