Comments (6)
You would add include("dos.scm")
to the end of the diamond.ctl
file and add a call to the print-dos
function. You don't run mpb include dos.scm
.
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Thanks for your reply :). I have added include "dos.scm" but there was an error again so I added this line as well ,
(define port (open-input-file "diamond.dat")) (define diamond (read port)) (close-input-port port)
include "dos.scm"
after it, there was no error but when I added (print-dos 0 1 100) again there is an error. How can I get the output out of this code?
Regards
from mpb.
Why are your reading diamond.dat
?
Just add two lines
(include "dos.scm")
(print-dos 0 1 100)
to the end of diamond.ctl, and do mpb diamond.ctl
.
from mpb.
Note, however, that the diamond.ctl file as-is will not give you a good approximation for the DOS; you need to add more k-points to properly sample the whole irreducible Brillouin zone.
See also https://github.com/boyuanliuoptics/DOS-calculation more more efficient code to calculate the DOS.
from mpb.
I dont know what is the problem. when I add include dos.scm there is no error. But when I add (print-dos 0 1 100) there is an error. I have tried without brackets as well but not working yet.
you are right the number of points is quite low to get a acceptable DOS.
Thanks for the link about DOS. the figure looks fabulous if I could acquired the same!!
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Thanks a lot. I have increased the number of points.
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