Dear siesta developers and users
I am not an expert in electronic structure calculation as well as siesta. But I
am trying to use siesta 3.0 (rc2) version in fedora-10 using f95. I have two
quries:
1. when i increase the number of atoms in input file I found there is in
increase in the value of band gape Eg in the systemlevel.EIG file.Why it is so?
Can any one explain to my error.
2. The DOS plot (i) using systemlevel.DOS generated by siesta and (ii) using
the systemlevel. DOS generated by eig2dos utility are different peak positions
and bradning too. why? which one is more reliable?
I am analysing ionic solids like AgI AgCl using Pseudopotential developed by
Abinit.
Thanking you in advance.
yours truely
Dr Mohan l verma
Condensed matter physics research lab
Department of Applied Physics
Shri Shankaracharya college of engineering and technology-Junwani Bhilai
(Chhattisgarh)INDIA 490020
