Re: [Wien] Need help to set k-points

2017-02-01 Thread Magdalena Bichler
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

Re: [Wien] Phonopy

2016-05-09 Thread Magdalena Bichler
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)

Re: [Wien] scf2forces

2016-03-29 Thread Magdalena Bichler
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