How i write siesta fdf file for Hexagonal structure of CdS?

09 September 2016 1 7K Report

i have calculated electronic properties of CdS zinc blend phase. now i want to calculate CdS in wurtzite phase, please say how put angle positions and lattice constant in fdf file

Arka Bandyopadhyay

Hi,

There are many ways. Please follow the link below.

https://departments.icmab.es/leem/siesta/CodeAccess/Code/siesta-3.2.pdf

Hope this may help,

Best

Arka

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