ABINIT Discussion Forums

Hi all,

I didn't find a stable point of cuni alloy using paw(or norm-conserving) and GGA when calculating the total energy of the system, whose running resulting is
6.900 -173.770869710
7.000 -174.317447810
7.100 -174.830447470
7.200 -175.313110540

The input script is below.
Where is the problem? Whether the script needs a compounded pseudopotential of cuni alloy or not?

#Definition of acell
ndtset 4
acell: 6.900
acell+ 0.1

#ground state calculation
iscf 17
ixc 11

#Defintion of the unit cell
#acell 3*6.8314
occopt 3
optcell 0
ntime 50
dilatmx 1.5
ecutsm 0.5

rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

pawovlp 30

#Definition of the atom types
ntypat 2
znucl 29 28

#Definition of the atoms
natom 4
typat 2 2 1 1
xred
0.0 0.0 0.0
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
chkprim 0

#Gives the number of band, explicitely
nband 50

#Definition of the planewave basis set
ecut 26.0
pawecutdg 40.0

#Definition of the k-point grid
kptopt 1
ngkpt 12 12 12
nshiftk 4
shiftk
0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

#Definition of the SCF procedure
nstep 60
toldfe 1.0d-8
prtwf 0

Thanks

Best regards,
Pan