Hello ABINIT users
Does anyone know how to derive or calculate dynamical matrix for a specific system? Is there any utility to derive it from out files? I need to know all the elements of dynamical matrix for a system.
Best regards,Payam Norouzzadeh
Dynamical matrix calculation
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ilukacevic
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- Joined: Sat Jan 16, 2010 12:05 pm
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Re: Dynamical matrix calculation
Dear Payam,
please, read first the response function tutorial. All the answers to your questions are there. Theoretical background on dynamical matrices can be found in two papers by Gonze and Gonze&Lee cited in the tutorial.
Cheers!
Igor Lukacevic
please, read first the response function tutorial. All the answers to your questions are there. Theoretical background on dynamical matrices can be found in two papers by Gonze and Gonze&Lee cited in the tutorial.
Cheers!
Igor Lukacevic
Re: Dynamical matrix calculation
Dear Payam
in any case, the DDB files you get from the response calculatiomn is exaclty what you are looking for. See notation in the tutorial. Remember that symmetries are used to avoid extensive calculations.
regards
-aldo.
in any case, the DDB files you get from the response calculatiomn is exaclty what you are looking for. See notation in the tutorial. Remember that symmetries are used to avoid extensive calculations.
regards
-aldo.