ABINIT Discussion Forums

I have been trying to store the KSS file for a calculation by using a set of HGH pseudos. The calculation
is with nsspinor = 1 and nsspol = 1 but in any case, Abinit is complaining with the message

outkss: ERROR -
Variable mpspso should be 1 !

what is the problem with this pseudo? is it only related to HGH pseudos?

thanks

-aldo

PS below is the input file I am using


kptopt 1

kssform 3
nbandkss 60

toldfe 1.0d-8

ecut 60
ecutsm 0.5
ngkpt 8 8 4
nshiftk 1
shiftk
0.0 0.0 0.5

acell 7.6374239409E+00 7.6374239408E+00 1.7537185129E+01
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00

xcart
2.39891887130754E+00 -8.80051407953262E-22 5.84572837637288E+00
3.67950573065810E+00 1.06010582009894E-21 1.46143209409322E+01
2.61925253478029E+00 4.53667846806977E+00 -4.86754667936677E-16
1.97895910510500E+00 3.42765771612534E+00 8.76859256455931E+00
-1.19945943565377E+00 2.07752468415957E+00 1.16914567527458E+01
-1.83975286532905E+00 3.18654543610400E+00 2.92286418818644E+00

# Definition of the atom types
ntypat 2
znucl 80 16
natom 6 # There are two atoms
typat 1 2 1 2 1 2

I believe the problem is with generating KSS files from hgh potentials, indeed. Basically, even if you do not use them, the projectors are there (mpspso is large) for the SO terms, and they cannot be copied into the KSS file, as it can't deal with spinors, multi projectors, etc...

Someone from the GW crew should confirm this.

Matthieu

The check is not completely correct in the sense that
abinit is able to generate the KSS file even when the SO term is included.
Unfortunately one cannot do a GW calculation with SO and, indeed,
the GW code will stop if nspinor==2.
Using nspinor=1 and nsppol=1 is fine though

I can remove the check after having tested the KSS routine but one has to
be aware that optical properties calculated with HGH pseudo won't be reliable.
As Matthieu said, the KSS file doesn't contain the form factors associated to
multi-projectors NC pseudos therefore the matrix elements of the position operator
needed for the optical limit won't be correct.

This is something worth implementing. Volunteers are welcome!
M

Hi,
I would be interested in this too, in order to read the KSS with spinors and so with yambo.

Thank you and best regards,
Davide