ABINIT Discussion Forums

Hi
Have a good time!
I want to calculate the magnetization and DOS of graphene layer with a defect,but I get an error ,
which wants me to give the "atomic density file";I downloaded and used it, but again an error happened :"calculation expect a density file of abinit v6.0.4",I searched a lot but I couldn't find atomic density files of abinit v6.0.4 !!
***As I used "getden -1" I don't know why It wants me the density??
***Is there any problem if I set the iscf to 5 or 7(although I used prtden2)???
I was wodering If someone helps me...
I think the problem is just with "DOS" part !!!
please read my input file:

ndtset 2
acell 17.21657000 17.21657000 10.00000000 angstrom
angdeg 90 90 120
nsym 1
kptopt 1
wtk 1
ngkpt 2 2 2
nshiftk 1
shiftk 0.0 0.0 0.0
nband 198
occopt 1
enunit 2
natom 98
ntypat 1
typat 98*1
znucl 6.0
prtdos 2
prtden 1
xred
......
getden2 -1nsppol2 2
nspden2 2
spinat2 .........
nstep 50
tolwfr 1.0d-12
ixc 1
iscf -3 -------> because of using prtdos 2(for non-metalic cases)
ecut 15.0

best regards
fariba

hai

I am now trying to calculate the band structure and DOS of graphene layer with a simple defect.
When I looked at the forum, I found your post and I was trying to understand how the defect is introduced in your input file.
Can you help me to understand how you have added the defect in the graphene layer.

Regards
Seba