Dear All,
I want to calculate Local density of states using quantum espresso. As to
my knowledge, this can be done using "Projwfc.x" in which we need to define
boxes for LDOS. My query is to how to define the boxes? what are 'Irmin',
'irmax' and how to set those values ?
https://gitlab.com/QEF/q-e
Dear Imame,
the box is defined as a parallelepiped with the edges aligned to cell axes.
It includes some points in the Fourier grid, from irmin to irmax in each
direction, see:
https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm102
You can check your pw.x output for looking the value
Dear Guido Fratesi,
thank you for your replay,
I tried to check my pw output I didn't understand how I get those
parameters and I didn't find any documentation that explains more this step,
I try to start with the example of /PP/examples/example03/. but didn't work
here is my input for Copper-ad
Hi,
from your output:
lattice parameter (alat) = 8.3812 a.u.
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.00 0.00 0.00 )
a(2) = ( 0.00 0.577350 0.00 )
a(3) = ( 0.00 0.00 12.46
Dear Guido Fratesi,
I really appreciate for your reply,which helps me a lot in understanding
Local DOS, thank you very much,
I beg to be excused, I have another question. In example:
/PP/examples/example03/ , he defined the Boxes for the first vacuum layer
and the second vacuum layer and each la
