Dear Abiniters,
Is there any command to control energy range in DOS related to band structure. By default I found Abinit limits DOS energy range on -0.6 Ha to 0.1 Ha.while I need to get larger energy scale.
Thanks.Benamrani.A
DOS range
Moderator: bguster
Re: DOS range
Hello,
this was an excellent demonstration of what not to do: do not post to a random forum (like netiquette) with a question about something else (DOS). However, it does mean you read the netiquette, which is a good start.
In response, the DOS is printed for the range of energies in the bands you calculated (plus a tiny bit on either side depending on the smearing you use, or plus nothing in the tetrahedron case). If you want more range, add more bands with "nband" (if you have the density you can do this non self consistently with iscf -2 or -3).
The resolution of the DOS can be controlled with dosdeltae http://www.abinit.org/documentation/helpfiles/for-v6.0/input_variables/vargs.html#dosdeltae
Matthieu
this was an excellent demonstration of what not to do: do not post to a random forum (like netiquette) with a question about something else (DOS). However, it does mean you read the netiquette, which is a good start.
In response, the DOS is printed for the range of energies in the bands you calculated (plus a tiny bit on either side depending on the smearing you use, or plus nothing in the tetrahedron case). If you want more range, add more bands with "nband" (if you have the density you can do this non self consistently with iscf -2 or -3).
The resolution of the DOS can be controlled with dosdeltae http://www.abinit.org/documentation/helpfiles/for-v6.0/input_variables/vargs.html#dosdeltae
Matthieu
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium