[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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