Density of state
Posted: Wed Jan 05, 2011 2:27 pm
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 -1
nsppol2 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
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 -1
nsppol2 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