[Wien] How to get the good monoclinic structure accepted by Wien2k code from cif file

[Wien] Structure optimization of a monoclinic lattice shamik chakrabarti Sat, 26 Jun 2021 06:23:33 -0700 Dear Wien2k users, …

How to change the monoclinic space group #12 to the space group C2/m accepted by wien2k

How to export the struct file for wien2k from VESTA or JP Mineral

Practicing the supercell tool

Exercise 4: Creation of supercells Reference  http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-Basic-exercises.pdf The…

[Wien] How to decrease interstitial charges?

Ahmad Ranjbar Mon, 26 Jul 2010 01:39:01 +0900 Dear WIEN2K users, I am doing some electronic structure calculations on graphene sheet using …

Optimization Notes ( Minimization of atomic positions )

L. D. Marks , November 2004  1. Introduction  Most of the more complicated structures have free internal structural parameters, which can e…

Convergence Tests

All DFT results presented in this work have been obtained within the FP-(L)APW+lo method (cf. Chapter 3) as implemented in the WIEN2k code. Besides…

How to download a video from youtube on linux using command line:

************************************************************************** . 1/ Install the package " youtube-dl " by the command ( su…