ABINIT Discussion Forums

Hello,
I have been trying to incorporate spin orbit coupling for calculating the absorption spectrum of MoS2 with HGH pseudopotentials, but when generating the kss file ABINIT sends the following error

Variable mpspso should be 1 !
Program does not stop but _KSS file will not be created...

I have read that for hgh potential can't generate the kss file, but in the following article http://arxiv.org/pdf/1306.4257v2.pdf KSS file is obtained with the use of potential HGH. How is't that generated the file kss ?

This is my code

ndtset 2
ecut 10.0 Ry
nstep 2
ixc 2
nband1 100
prtden1 1
iscf1 3
toldfe1 1.0d-12
kptopt1 1
ngkpt1 12 12 1
nshiftk1 1
shiftk1 0.0 0.0 0.0
nspinor1 2
getden2 1
iscf2 -2
tolwfr2 1.0d-12
kssform2 3
nband2 100
nbandkss2 1000
symmorphi2 0
chksymbreak 0
prteig2 1
kptopt2
ngkpt2 12 12 1
nshiftk2 1
shiftk2 0.0 0.0 0.0
nspinor2 2

istwfk2 *1
acell 5.8903 5.8903 237.8071
rprim 0.5 -0.866 0.0
0.5 0.866 0.0
0.0 0.0 1.0

ntypat 2
znucl 42 16

natom 3
typat 1 2 2
xcart 2.9448554850E+00 -1.7001632333E+00 0.0000000000E+00
2.9448554850E+00 1.7001632333E+00 -2.9451772944E+00
2.9448554850E+00 1.7001632333E+00 2.9451772944E+00
nsym 4
symrel 1 0 0 0 1 0 0 0 1
0 -1 0 -1 0 0 0 0 -1
1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1
nspinor 2
so_psp 2 2
pawspnorb 1


Thank you

Ing. Ibarra Borja Zeferino

Hi,

I've used abinit-7.2.1 to generate KSS files from calculations using HGH pseudos.
You have to apply the yambo patch you'll find in the main abinit directory before configuring and compiling.
The more recent versions seem to have the patch files too, but I don't know if it's really needed any more as the
need for the patch was stated to be eliminated at some point.

BR,
Kari

Hi , thanks for the reply .
The patch does not work on newer versions of ABINIT (try with 7.8.2 and 7.10.2 ) . Try to find the version 7.2.1 , but only found the version for windows without the patch. You could provide me your folder to install it. I hope your answer , thank you.