[CP2K-user] Calculation of PDOS

Ref mikhail19... at gmail.com
Sat Jun 6 12:36:26 UTC 2020


Hello, I want to plot PDOS of some compound. I want to understand in which 
units of measurement PDOS is given after the algorithm 

 &PDOS
    # print all projected DOS available:
    NLUMO -1
    # split the density by quantum number:
    COMPONENTS
 &END PDOS

is executed and the received data is processed by a script 
https://wiki.wpi.edu/deskinsgroup/Density_of_States_-_CP2K, a link to which 
is recorded on the CP2K website. I set the cell, followed by multiplication.
Does the script give the number of states per unit cell or supercell? Is 
the number of states normalized to one unit of volume? The initial data 
PDOS before processing by scripts consist of numbers less than 1.
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