Step 1: Install the DFT program; learn how to do scf calculations with
unit cells, then supercells (with WIEN2k) [1].
- Phonon calculations use primitive cells [2].
Step 2: Research available phonon software (for WIEN2k) and decide which
one you will use.
- For example: PHONON by K. Parlinski [3], phonopy by A.
Togo [4], PHON by D. Alfè [5], ThermoPhonon by N. Zarkevich [6], or any
other one you find [7]
Step 3: Check the website for the phonon software
- The procedure used for the phonon software is almost
always on the specific phonon program's website in their documentation,
tutorial, forum, or obtained by contacting the software author(s). Or
you might find procedures on other websites [8].
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16627.html
, https://www.youtube.com/watch?v=hsPNLbfuFjc ,
https://www.youtube.com/watch?v=s1BY2Wi538o ,
http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11543.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11551.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11729.html
, https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14219.html
[3] http://www.computingformaterials.com/phoncfm710/4contact.html
[4] https://atztogo.github.io/phonopy/index.html
[5] http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/
[6] https://lib.dr.iastate.edu/ameslab_software/2/
[7] https://alamode.readthedocs.io/en/latest/intro.html ,
http://phonts.mse.ufl.edu/ , http://lmgtfy.com/?q=phonon%20codes , etc.
[8]
http://wien2k-algerien1970.blogspot.com/2017/01/guide-about-phonon-calculations.html
,
http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-phonons.pdf
, https://hartree-fock.blogspot.com/2010/06/using-phonopy-with-wien2k.html
On 10/15/2018 10:42 AM, S quyoom Seh wrote:
Sir with due respect, i am a new commer in the feild of computational
methods, but sir i need a procedure of steps to calculate phonon. If
you can provide me or give me any lead i will be very thankful to you
and it will be your most kindness. (PLEASE SIR I NEED THE PROCEDURE PLZ)
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