Hello,
Does anyone have recommendations for pseudopotentials for lead titanate that come with the distribution of Abinit?
Thus far, I have used:
82pb.960808c_mod
22ti.psp_mod
8o.psp_mod
I wasn't satisfied with the final atomic coordinates relative to x-ray data and other DFT results in the literature. This may be partially due to a low tolerance on tolmxf. I'm currently re-running with tolmxf 1.0e-18.
I'm concurrently trying the following pseudopotentials:
82pb.4.hgh
22ti.pspnc
8o.pspnc
Any advice would be greatly appreciated.
Billy
---------------------
For reference, here is my input file:
# N=5
# lead titanate configuration
acell 7.2911992563E+00 7.2911992563E+00 7.6164533648E+00
xred
0.5 0.5 -2.8380882104E-02
0.0 0.0 6.3902404449E-02
0.5 0.0 4.5768955950E-01
0.0 0.5 4.5768955950E-01
0.5 0.5 5.2805381962E-01
ntypat 3
znucl 82 22 8
typat 3 1 3 3 2
natom 5
nband 128 ! Gives number of bands, occupied plus possibly unoccupied, for which wavefunctions
#restartxf -1
#paral_kgb -216
# the following were determined using paral_kgb for ...
npband 2
npkpt 75
npfft 1
bandpp 4
npspinor 1
#electronic structure
ecut 60.0
ecutsm 0.5
nstep 50
ngkpt 10 10 10
kptopt 1
tolwfr 1.0d-22
iprcel 45
#Molecular Dynamics parameters
optcell 2
ionmov 2
ntime 100
tolmxf 1.0e-18
prtden 1