[Pw_forum] calculation which will result in the change of the supercell symmetry

[mohnish pandey]

Dear PWSCF users,

  I am doing relaxed calculation for gold nanofilm. I am trying to get the
result of an experimental paper computationally. The calculation is for
(001) surface. The reference is
 " Phys. Rev. Lett. 82, 751–754 , Thickness Induced Structural Phase
Transition of Gold Nanofilm"But I am not getting any surface transition from
(001) to (111) . Can anybody please suggest how to do calculation which will
result in the change of the supercell symmetry. I couldnt attach the paper
because it is showing that "mail size is too large cant send the message"

Sincere thanks in advance.
MOHNISH PANDEY

My input file is

&control
    calculation = 'relax'
    prefix='gold'
    outdir='/home/rajpala/Desktop/gold_3layers'
    pseudo_dir="/home/rajpala/Desktop/gold_3layers"
 /
 &system
    ibrav= 6, a = 4.23203772,c=20,nat= 6, ntyp= 1,
    ecutwfc =
35,ecutrho=280,occupations='smearing',degauss=0.015,smearing='gaussian'
 /
 &electrons
   diagonalization='david'
   mixing_mode = 'local-TF'
   mixing_beta = 0.7
   conv_thr = 1.0d-6
 /
&IONS
  ion_dynamics='bfgs'
  trust_radius_min=1.D-6
 /
ATOMIC_SPECIES
 Au 196.9665 Au.blyp-van_ak.UPF
ATOMIC_POSITIONS (crystal)
 Au 0.0 0.0 0.0
 Au 0.5 0.5 0.0
 Au 0.5 0.0 0.105800943
 Au 0.0 0.5 0.105800943
 Au 0.0 0.0 0.211601886
 Au 0.5 0.5 0.211601886
K_POINTS (automatic)
 8 8 1 1 1 1


-- 
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
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