error " no such file or directory"

[vahidehnodehi]

Hello,

Is there anybody who can help me with a problem. I need to calculate DOS of a diamond structure using the diamond.ctl at the example. I do as follow:

mpb diamond.ctl >& diamond.out
mpb include dos.scm
but after this I got this error:
" Backtrace:
In ice-9/boot-9.scm:
160: 4 [catch #t #<catch-closure 563db32de620> ...]
In unknown file:
?: 3 [apply-smob/1 #<catch-closure 563db32de620>]
In ice-9/eval.scm:
432: 2 [eval # #]
432: 1 [eval # #]
In unknown file:
?: 0 [primitive-load "include"]

ERROR: In procedure primitive-load:
ERROR: In procedure open-file: No such file or directory: "include"
"

I really appreciate it if you let me know what is the problem. even I have tried different notation with (, ' ," .
but it did not work yet.

[stevengj]

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.

[vahidehnodehi]

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

[stevengj]

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.

[stevengj]

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.

[vahidehnodehi]

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!!

[vahidehnodehi]

Thanks a lot. I have increased the number of points.