[Pw_forum] Silicon 111 surface

[Ubaid Mohd]

Hi,

I am trying to scf calculation of silicon(111)_Indium  and the total force
on the atom is not converging. Initially, the scf cycle itself was not
converging.
What is wron with my input file.
Thanx,
Ubaid




Input File


&CONTROL
  calculation='scf',
  outdir='Pwscf',
  prefix='Si_In',
  pseudo_dir='.',
  verbosity='low',
/

&SYSTEM
  ibrav=0,
  celldm(1)=7.2565749368d0,
  nat=7,
  ntyp=2,
  ecutwfc=90,
  input_dft='PBE',
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
/

&ELECTRONS
  conv_thr=1d-06,
  mixing_beta=0.7d0,
/

ATOMIC_SPECIES
  In 114.818000d0 In.pbe-d-rrkjus.UPF
  Si  28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS {crystal}
  Si   0.1708493746d0   0.3787081237d0   0.2302895286d0
  Si   0.8375160412d0   0.7120414570d0   0.3136228619d0
  Si   0.8375160412d0   0.7120414570d0   0.5636228619d0
  Si   0.5041827079d0   1.0453747903d0   0.6469561953d0
  Si   0.5041827079d0   1.0453747903d0   0.8969561953d0
  Si   0.1708493746d0   0.3787081237d0   0.9802895286d0
  In   0.2708493746d0   0.4787081237d0   0.3397104714d0

K_POINTS {automatic}
 5 5 5 0 0 0

CELL_PARAMETERS {alat}
  1.000000000000d0  0.000000000000d0  0.000000000000d0
  -0.500000000000d0  0.866025403784d0  0.000000000000d0
  0.000000000000d0  0.000000000000d0  2.449489742783d0
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