Carrier doper and NELECT

Queries about input and output files, running specific calculations, etc.


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konda.physics@gmail.com
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Carrier doper and NELECT

#1 Post by konda.physics@gmail.com » Tue May 02, 2017 8:34 am

Dear all,
Presently, I am performing GW calculations for various 2D materials with carrier dope. Using VASP, we can induce carrier dope with NELECT flag and I would like to know the necessity of super-cells for NELECT flag. Kindly suggest me the same

Thanks in advance

with regards
S. Appalakondaiah

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Re: Carrier doper and NELECT

#2 Post by admin » Thu Jun 08, 2017 1:31 pm

please consider that vasp is based on periodic boundary conditions,
i.e. also the inserted additional charge is inserted in EACH unit cell and then
repeated periodically

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