ABINIT Discussion Forums

Dear Abinit developers and users,
I am a new user of Abinit and I have a problem when I calculate the positron lifetime for the Bulk Ge (positron =1) ,It gives me this error

pawdenpot.F90:217:BUG
kij must be in memory for electronpositron%calctype=1 !
Action : contact ABINIT group.

.Delivered 1 WARNINGs and 6 COMMENTs to log file.

leave_new : decision taken to exit ...

I use the following input file with PP (Ge.GGA_PBE-JTH-paw.xml)

#Cell and atoms definition
acell 3*10.924
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ntypat 1 natom 8 typat 8*1
xred 0.0 0.0 0.0
0.0 1/2 1/2
1/2 0.0 1/2
1/2 1/2 0.0
1/4 1/4 1/4
1/4 3/4 3/4
3/4 1/4 3/4
3/4 3/4 1/4
znucl 32
chkprim 0
#Basis definitions
ecut 45.
ecutsm 0.5
pawecutdg 150.
ixc 11
#SCF cycle parameters
tolvrs 1.0d-10
nstep 90

#K-points and sym
kptopt 0
# kptopt 1
# ngkpt 10 10 10
occopt 1
diemac 12.0
positron 1
ixcpositron 31
posocc 0.99
postoldfe 1.d-6



Thank you in advance

Sufyan Naji
PhD. Student
LMPHE,FSR, Mohammed-V University-Agdal, Rabat Morocco