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[Pio Bättig <baettigp@gmx.net>]

Dear Abinit-Users,

I would like to perform some calculations on Indium based materials
using PAW. Unfortunately, I have not been able to generate a PAW which
reproduces the properties of metallic In calculated with LAPW well. I
think, the problem lies with the shallow d-cores.

If anyone could give me suggestions how to improve my PAW (I also tried
other schemes and specifying radii, but VNCT seems to have given the
best agreements so far) or has a In-PAW, I'd be very grateful.

Thank you very much.

Best regards,

Pio Baettig

----
Indium P4/mmm c/a=1.52296

HiLAPW 16*16*16 k-points, e_cut=20/80 Ryd
Coefficients for 3rd order Birch-Murnaghan fitting
c1    =    0.1606668726D+01
c2    =    0.3163304574D+00
c3     =        0.0002085613
V0    =      166.3875021326
E0    =   -11752.7460757265
B'    =        5.0790832449
B0    =        0.0033798528       49.7176340412 GPa

Abinit 16*16*16 k-points, e_cut=30Ha
Coefficients for 3rd order Birch-Murnaghan fitting
c1    =    0.1506512704D+01
c2    =    0.2852110678D+00
c3     =        0.0000654382
V0    =      169.0116042228
E0    =     -383.2407091618
B'    =        5.2820976270
B0    =        0.0030000419       44.1306166995 GPa
----

# In

#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt 16 16 16
shiftk 0 0 0

#Definition of the planewave basis set
ecut 40

pawecutdg 50

#Definition of the unit cell
#acell 3.245 3.245 4.942 angstrom
#angdeg 90.0 90.0 90.0

acell 3.245 3.245 3.245 Angstrom
rprim
1 0 0
0 1 0
.5 .5 .761479198767
natom 1
natrd 1
#spgroup 139
ntypat 1
znucl 49
typat 1
xred 0 0 0

nband 24

#Definition of the SCF procedure
nstep 100          # Maximal number of SCF cycles
toldfe 1.0d-10     # Convergence Criterion (Hartree)
#diemac  #does not need to be set, default is metallic

occopt 7
tsmear 0.0025

#DOS
prtdos 1 #smearing=1, tetrahedron=2

#magnetism
nsppol 1

Attachment: In.tar.bz2
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