[Pw_forum] Doping

[nahid bd]

I am working with parent compound LaOFeAs and want to calculate scf calculation for doping F in place of O (LaO1xFxFeAs). How can I make the input file for this purpose. Input file for parent compound is given below.&CONTROL calculation = 'scf' ,  restartmode = 'fromscratch' ,  outdir = '/root/temp/' ,  pseudodir = '/root/espresso4.0.5/pseudo/' ,  prefix = 'LaOFeAs' , / &SYSTEM ibrav = 6, celldm(1) = 7.620676376, celldm(3) = 2.167568466, nat = 8,  ntyp = 4, ecutwfc = 50.0 , ecutrho = 400.0 , occupations = 'smearing' , degauss = 0.01 ,  smearing = 'gaussian' , nspin = 1 ,  ldaplusu = .false. , / &ELECTRONS  electronmaxstep = 200,  convthr = 1.D8 , mixingbeta = 0.7 , diagonalization = 'cg' ,  diagothrinit = 1.D2 , /ATOMICSPECIES  O 15.99940O.pberrkjus.UPF  Fe 55.84700Fe.pbendrrkjus.UPF  As 74.92162As.pbenvan.UPF  La138.90550La.pbenspvan.UPF ATOMICPOSITIONS crystal   O0.7500000000.2500000000.000000000    O0.2500000000.7500000000.000000000 Â
   Fe0.7500000000.2500000000.500000000   Fe0.2500000000.7500000000.500000000   As0.2500000000.2500000000.651660000   As0.7500000000.7500000000.348340000   La0.2500000000.2500000000.141340000   La0.7500000000.7500000000.858660000  KPOINTS automatic   6 6 3 0 0 0 Dear pwforum! Get Yourself a cool, short @in.com Email ID now!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090610/3cb7aae4/attachment.html>