[Pw_forum] silver graphene interface

[Ubaid Mohd]

Dear experts,
I am running the relax calculation for silver graphene interface. After
calculation my atomic positions was completely changed.
Please have a look at my input and output files


Input file

&CONTROL
  calculation='relax',
  outdir='silver',
  prefix='pwscf',
  pseudo_dir='./',
  verbosity='low',
/

&SYSTEM
  ibrav=0,
  celldm(1)=9.4560763725d0,
  nat=17,
  ntyp=2,
  ecutwfc=60,
  input_dft='PBE',
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
/

&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.7d0,
 /
  &IONS
   ion_dynamics = 'bfgs',
   pot_extrapolation = 'atomic',
 /

ATOMIC_SPECIES
  Ag 107.868000d0 Ag.pbe-d-rrkjus.UPF
  C 12.010700d0 C.pbe-rrkjus.UPF

ATOMIC_POSITIONS {crystal}
  Ag   0.6666666667d0   0.0000000000d0   0.1494320152d0
  Ag  -0.0000000000d0   0.3333333333d0   0.1494320152d0
  Ag   0.3333333333d0   0.6666666667d0   0.1494320152d0
  Ag   0.3333333333d0  -0.0000000000d0   0.2988640305d0
  Ag   0.6666666667d0   0.3333333333d0   0.2988640305d0
  Ag   0.0000000000d0   0.6666666667d0   0.2988640305d0
  Ag   0.0000000000d0   0.0000000000d0   0.4482960457d0
  Ag   0.3333333333d0   0.3333333333d0   0.4482960457d0
  Ag   0.6666666667d0   0.6666666667d0   0.4482960457d0
   C   0.0000000000d0   0.0000000000d0   0.5749934747d0
   C   0.5000000000d0   0.0000000000d0   0.5749934747d0
   C   0.3333333333d0   0.3333333333d0   0.5749934747d0
   C   0.8333333333d0   0.3333333333d0   0.5749934747d0
   C   0.0000000000d0   0.5000000000d0   0.5749934747d0
   C   0.5000000000d0   0.5000000000d0   0.5749934747d0
   C   0.3333333333d0   0.8333333333d0   0.5749934747d0
   C   0.8333333333d0   0.8333333333d0   0.5749934747d0

K_POINTS {automatic}
  1 1 1 0 0 0

CELL_PARAMETERS {alat}
  1.000000000000d0  0.000000000000d0  0.000000000000d0
  0.499999999998d0  -0.866025403784d0  0.000000000000d0
  0.000000000000d0  0.000000000000d0  3.154642062583d0


 and output file is enclosed


Is it right?
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