ABINIT Discussion Forums

Hi
I want calculate band structure with and without spin-orbit for my compound. Should i use for each kpoint a seprate calculation?
I ask this question becuse when i add the nspinor=2, istwfk=1 and intxc=1 to ordinary input bandstructure(it has 40 kpoint in diffrent direction) code stop and this erroe be appeared: an error occured reading data for keyword '' ISTWFK". but it work well for just one kpoint in input.

Hi,

Your error comes from the fact that istwfk must be an array of the same length as your number of k-points (as mentioned in the help for that keyword : http://www.abinit.org/documentation/helpfiles/for-v6.8/input_variables/vardev.html#istwfk). Therefore, you should use in your calculation (assuming you have 40 irreducible k-points) :


Good luck,

Jonathan

Hi
Yes. It now running.Thanks very much .

Hi bahaar,
i saw your topiv as spin -orbit calculation and i have to calculate band structure with spin orbit. i used input variables for band structure and nspinor=2 and so_psp to calculate spin orbit too.would you please guide me which variables i need for spin orbit?
Best regards.
Mina.

Hi mina.
For spin-orbit calculation, I use normal bandstructure command plus these new ones:
ndtset=3 instead ndtset=2.
and
iscf2 -2
iscf3 -2
getden2 -1
getden3 -2
I also use from these command for calculation of bandstructure:

kptopt2 ..
kptopt3 the same
nband2 ..
nband3 twice
ndivsm2 ..
ndivsm3 the same

nspinor3 2
kptbounds2 ….
kptbounds3 the same

enunit2 1
enunit3 1

I use hgh psudopotentials and for so_psp I use default value of it, I mean did not enter value for it. you can for more information about it read the ABINIT, ground-state calculation variables:so psp
and It is not necessary use paw.
Good luck.

Hi bahaar,
Thank you very much.
Best regards.
Mina.

Dear bahaar,
i used your guide and i used this input file to calculate band structure with spin -orbit coupling but when i plot my band structure it is not correct.
would you please look at my input file and help me which part is incorrect?
input file:
ndtset 3
kptopt1 1
nshiftk1 1
shiftk1 0.5 0.5 0.5
ngkpt1 4 4 4
prtden1 1
toldfe1 1.0d-6
iscf2 -2
getden2 -1
kptopt2 -3
nband2 10
ndivk2 10 12 17
kptbounds2 0.5 0.0 0.0
0.0 0.0 0.0
0.0 0.5 0.5
1.0 1.0 1.0
tolwfr2 1.0d-12
enunit2 1
iscf3 -2
getden3 -2
kptopt3 -3
nband3 20
ndivk3 10 12 17
nspinor3 2
kptbounds3 0.5 0.0 0.0
0.0 0.0 0.0
0.0 0.5 0.5
1.0 1.0 1.0
tolwfr3 1.0d-12
enunit3 1
acell 10.45 10.45 10.45 angstrom
angdeg 24.13 24.13 24.13
ntypat 2
znucl 83 52
natom 5
typat 1 1 2 2 2
natrd 3
spgroup 166
spgaxor 2
brvltt -1
xred 0.399 0.399 0.399
0.000 0.000 0.000
0.792 0.792 0.792
ecut 8
nstep 30
diemac 2
Best regards.
Mina.