ABINIT Discussion Forums

I would like to calculate the total energy for an InAs slab, i need there to be a vacuum between adjacent slabs, i was wondering if anyone had any tips on what parameters to use for this type of structure? i decided to use the 8 atom unit cell with an extra 8 hydrogen atoms for passivation, i scaled the z coordinates using cell. However, there are many parameters to chose and i am not sure exactly what to chose, if you have any tips it would be really helpful. (i am not a regular DFT user, i just need to do this one calculation).


#geometry opt
acell 12.243535 12.243535 24.487069
rprim 1 0 0
0 1 0
0 0 1

xred 0.250000000000000 0.250000000000000 0.375000000000000
0.750000000000000 0.750000000000000 0.375000000000000
0.750000000000000 0.250000000000000 0.625000000000000
0.250000000000000 0.750000000000000 0.625000000000000
0 0 0.250000000000000
0.500000000000000 0.500000000000000 0.250000000000000
0.500000000000000 0 0.500000000000000
0 0.500000000000000 0.500000000000000
0.868585400000000 0.131414600000000 0.693465350000000
0.631414600000000 0.368585400000000 0.693465350000000
0.368585400000000 0.631414600000000 0.693465350000000
0.131414600000000 0.868585400000000 0.693465350000000
0.618585400000000 0.381414600000000 0.181534650000000
0.381414600000000 0.618585400000000 0.181534650000000
0.118600000000000 -0.118600000000000 0.181534650000000
-0.118600000000000 0.118600000000000 0.181534650000000

ntypat 3
znucl 49 33 1

natom 16
typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3
ecut 30.0
nshiftk 1
nstep 100