GDIS short tutorials I
Автор: Hubert Okadome Valencia
Загружено: 2020-11-13
Просмотров: 1055
Описание:
This is a new format of short tutorial for using the GDIS visualization software [1] with USPEX [2], VASP [3], and GULP [4].
***
In this tutorial, we launch a variable composition USPEX calculation using GULP with the minimum settings, leaving GDIS to fill up most of the parameters.
THIS IS ONLY A DEMONSTRATION! There is not much sense in optimizing SiC using Tersoff potential similarly to this tutorial!
I hope users can get a little grasp of GDIS functionality.
GDIS can now be download and install using:
git clone https://github.com/ovhpa/gdis.git
cd gdis
git checkout prelease
./install
***
[1] S Fleming and A Rohl, Z Kryst 220, pp. 580-584 (2005).
[2] Oganov A.R., Glass C.W., J. Chem. Phys. 124, 244704 (2006); Oganov A.R., Stokes H., Valle M., Acc. Chem. Res. 44, pp. 227-237 (2011); Lyakhov A.O., Oganov A.R., Stokes H., Zhu Q., Comp. Phys. Comm., 184, 1172-1182 (2013).
[3] G. Kresse and J. Hafner, Phys. Rev. B 47 , 558 (1993); ibid. 49 , 14 251 (1994); G. Kresse and J. Furthmuller, Comput. Mat. Sci. 6 , 15 (1996); G. Kresse and J. Furthmuller, Phys. Rev. B 54 , 11 169 (1996).
[4] J.D. Gale, and A.L. Rohl, Molecular Simulation 29, 291 (2003).
Повторяем попытку...
Доступные форматы для скачивания:
Скачать видео
-
Информация по загрузке: