[Wien] Regarding doping
mandeep hooda
mandeep103 at gmail.com
Mon Dec 28 13:45:16 CET 2015
Dear Wien2k users
I am new to wien2k. I want to know how to dope
any material in wien2k. Experimentally I know how to do it but in wien2k I
am unaware of it. For eg. If I want to dope ZrTe5 with Ni of 20
concentration or something else. Experimentally I know at which atom Ni
sits and I can assign wyckoff position of that atom to nickel. So please
explain me in very simple way how to do it in wien2k. And my second
question is regarding TEMP by smearing. What is the use of this function.
I'll really grateful to you for the help
Thanking you in advance
Mandeep Kumar Hooda
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