Hello,
I am looking to make a straight-forward calculation using the RPP09 Meta-GGA exchange with the Perdew - Wang 92 correlation to get the equation of state curve to calculate both the lattice constant and the bulk modulus. I have generated my own pseudo-potential from the RPP09 Meta-GGA and PW92 XC functional using APE and I am getting poor results. I have plotted the wave functions, the potentials and the logarithmic derivatives of my pseudo-potential and it seems that there is no issue there. So my next guess here is that I am doing something incorrect in my ABINIT input file. I would appreciate any insight on the calculation using MGGA functionals, thanks: My input file for Aluminum.
# Al
# Perdew & Wang
ixc -209012
usekden 1
xc_denpos 1.0e-7
ndtset 8
# Relaxation parameters
occopt 4
tsmear 0.001
dilatmx 1.05
ntime 200
optcell 0
ionmov 0
tolmxf 2.0d-5
ecutsm 1.0d-3
ecut 80
toldfe 5.0d-13
kptopt 1
ngkpt 20 20 20
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
# Structural parameters
acell1 3*7.071067812
acell2 3*7.212489168
acell3 3*7.353910524
acell4 3*7.495331881
acell5 3*7.636753237
acell6 3*7.778174593
acell7 3*7.919595949
acell8 3*8.061017306
rprim 0.0 1/2 1/2
1/2 0.0 1/2
1/2 1/2 0.0
ntypat 1
typat 1
znucl 13
natom 1
xred 0.0 0.0 0.0
nstep 100
Kind Regards,
Adam
MGGA Calculation
Moderator: bguster