Broaden_dos

GULP
1

Hello All

I am going to use broaden_dos in GULP. I set broaden 0.3 in my input file, however it does not work for me and gives error. Here is my input file. I know that If I comment the flag for the projected DOS it works. Any help or comment is kindly welcome!

phon nofreq eigenvectors
cell
2.527 2.527 2.527 60 60 60
fractional
C 0.0 0.0 0.0
C 0.25 0.25 0.25

harmonic
C C 12 1.5 0 0 1.6
C C 3.0 2.5 0 2.4 2.6
C C 0.5 2.9 0 2.9 3.1

three
C C C 5 109.4712 1.6 1.6 2.6

shrink
30 30 30

proj_den 1
1

broaden 0.3

dispersion 1 63
0.5 0 0.5 to 0 0 0 to 0.5 0.5 0.5

output phon diamond1
output eig diamond1

2

Hi Amir,
Thanks for pointing this out. It looks like projecting the DOS onto a single atom causes a value to go out of bounds, presumably because of a normalisation error. I’ll look into this and fix the code tomorrow & post when things are corrected.

Julian

3

Hi Amir,
The problem should now be fixed in versions 6.0 and 5.2 if you update your code from the GULP website. Sorry for the hiccup.
Julian

4

Hi Julian

Thanks a lot for your reply.
Now, I have installed the latest version of GULP and It is working for me without error.
Best regards, Amir.