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[laurent.pedesseau@insa-rennes.fr]

Dear Abiniters,

I am trying to find the lattice parameter for a FCC crystal at a given 
hydrostatic pressure P.

Here is my input guess for doing that so is that correct? 
Or, Is there an other way to get it?

Regards,

Laurent PEDESSEAU

PostDoc SANDIE network 
FOTON-INSA RENNES, France



# Crystalline InAs    
#
# Hydrostatic Pressure variation

ndtset 20

#usual self-consistent calculation
kptopt 1          # Option for the automatic generation of k points,
                  # taking into account the symmetry
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
ngkpt  8 8 8
toldfe  1.0d-6

getwfk -1

# Hydrostatic Pressure from 0GPa to 10GPa by step of 0.5 GPa
strtarget:   3*0.0 3*0.0
strtarget+   3*-0.000016994644613600075 3*0.0


#Definition of the unit cell
ixc 7
optcell 1
ionmov  3
ntime  1500
dilatmx 1.1
ecutsm  0.5
acell: 3*11.3
acell+ 3*-0.03

rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5
       0.5  0.5  0.0

#Definition of the atom types
ntypat 2            
znucl 49 33         


#Definition of the atoms
natom 2            
typat 1 2          
xred               

  0.0  0.0  0.0
  0.25 0.25 0.25

ecut 35.0

#Definition of the SCF procedure

nstep 1500          # Maximal number of SCF cycles
diemac 15.15