[Pw_forum] Unit cell for TMDs

Dr. Thomas Brumme thomas.brumme at uni-leipzig.de
Tue Feb 6 13:17:13 CET 2018

Dear Gautam,

here is a link:


or if you don't have access to Google you can also use:




Zitat von Gautam Gaddemane <gautamg88 at gmail.com>:

> Hello All,
> I am new to Quantum Espresso and in general to DFT and I want to  
> calculate band structures for  monolayers 2H-TMDs ( MoS2,  
> MoSe2,WS2,WSe2 áńd MoTe2). Can anyone tell me where I can find the  
> lattice constants and atomic positions ? I know that I can create  
> the unit cell for monolayers from bulk but  I am not able to obtain  
> the details for bulk as well. Any help would be appreciated.
> Thank you
> Gautam
> Sent from my iPhone
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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de

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