[DFTB-Plus-User] R: Problem calculating phonon dispersion with phonons

[Alessandro Pecchia]

Hello Amir,

 

The structure is correct. One issue may came from the inclusion of the file with <<< hessian.out.

If this file is a bit large the parser goes into troubles.

Try the input syntax:

 

Hessian{

 Matrix = dftb{}

}

 

This opens a file called “hessian.out” in the working folder, using standard i/o routines and is more robust. 

The syntax can also be:

Matrix = dftb{Filename = ‘myhessianFilename’}

 

If you still have errors let me know. I will try to run the code.

 

Regards,

 

Alessandro Pecchia

 

Da: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di Mohammad Amir Bazrafshan
Inviato: lunedì 23 maggio 2022 20:23
A: dftb-plus-user at mailman.zfn.uni-bremen.de
Oggetto: [DFTB-Plus-User] Problem calculating phonon dispersion with phonons

 

Dear all,

 

I am learning DFTB+,The manual is too brief for phonon dispersion and I can't find an example. Although working with PHONOPY is handy, but I want to first calculate phonon dispersion with PHONONS to be more confident in phonon transport calculations. However, with any supercell size (using repeatgen), this error apprears :


ERROR!
-> Node contains superfluous free text: ' <HESSIAN.OUT FILE CONTENT> ' 
Path: phonons/Hessian
Line: 5-8 (File: phonons_in.hsd)

I will appreciate if you can help me. Input files are attached.


Thanks in advance
M.Amir

 

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