ABINIT Discussion Forums

Dear All,
Could you help me to find (or get some package to construct) BLYP spin-orbit pseudopotentials, e.g., for Tl, Pb, Bi, Sb, Te, Se? Thanks in advance.

You will need abinit built with plug-in libxc support, and also atompaw built with libxc support. Then you can construct PAW datasets for your elements using B86 or B88 exchange and LYP correlation (that gives BLYP altogether). Then when you run calculations you can use the pawspnorb option to include at least on-site spin-orbit interaction in the PAW calculations.

Thanks a lot. I will try to realize such a scheme.

Dear sir
After I generated with atompaw which construct PAW datasets for using B86 or B88 exchange and LYP correlation but abinit not support
and Can I used ixc=18 for internally for GGA BLYP pseudopotentials from M. Krack, see Theor. Chem. Acc. 114, 145 (2005), available from the CP2K repository - use the LibXC instead, with ixc=-106131
see my input files below
# =======================================
# CuBO2: computation of the optimal lattice parameter
# =======================================

optcell 2

#Optimization of the lattice parameters
ionmov 2
ntime 1000
dilatmx 1.1
ecutsm 0.5

##Definition of the unit cell
acell 3*5.7456 angstrom
brvltt 7
spgaxor 2
spgroup 166
angdeg 3*28.62
ixc -106131

#Definition of the atoms
ntypat 3
znucl 29 5 8
natom 4
typat 1 2 3 3
xred
0.0 0.0 0.0
0.5 0.5 0.5
1/9 1/9 1/9
8/9 8/9 8/9

#Definition of the k-point grid
ecut 30
#pawecutdg 35
kptopt 1
ngkpt 8 8 8
nshiftk 1
shiftk 0.5 0.5 0.5

#Definition of the SCF procedure
nstep 1000
toldfe 1.0d-6

thank
Abdulmutta