The number of k-points depends on your structure. Please have a look at
the FAQs:
http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html
Am 01/02/2017 um 12:09 schrieb GM RAI:
Dear Wien2k User,
How can we select number of k-points for best convergence?
Regards
--
Dr. G. Murtaza
Additionally I would suggest having a look at an introduction into
phonons and phonontheory, which is eg available by A. Togo:
http://icms3.weebly.com/uploads/3/5/9/0/3590130/version2.pdf
In this slides both phonon theory and the workflow of phonopy (including
the creation of the supercells)
Dear Rajneesh!
If you want to execute
phonopy --wien2k -c NaCl.struct -d --dim="2 2 2"
you must have struct file which is called "NaCl.struct".
Please type
ll -rt
in your commandline and post the result in the mailinglist.
Kind regards
Magdalena
Am 29.03.2016 um 12:14 schrieb Rajneesh
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