[Pw_forum] Interface geometry relaxation

[sei ou]

Dear Forum,

I am using PWscf for interface structural optimization.
The geometry relaxation on interface (LiCoO2/sulfides) seems very difficult
to converge so far.
Can anyone give me help?

Here is my input file:

&CONTROL
  calculation = "relax",
  prefix      = "intf66a_rlx"
  pseudo_dir  = "./",
  outdir      = "./",
/
&SYSTEM
  ibrav       = 14,
  celldm(1)   = 61.18796,
  celldm(2)   = 0.18633,
  celldm(3)   = 0.38711,
  celldm(4)   = -0.22231431,
  celldm(5)   = -0.39398,
  celldm(6)   = 0.267793,
  nat         = 66,
  ntyp        = 5,
  ecutwfc     = 42.D0,
  ecutrho     = 320.D0,
  occupations = "smearing",
  smearing    = "methfessel-paxton",
  degauss     = 0.05D0
/
&ELECTRONS
  conv_thr    = 1.D-6,
  mixing_beta = 0.1D0,
  mixing_mode = "local-TF",
/
&IONS
  ion_dynamics      = "bfgs",
  opt_scheme        = "broyden",
  bfgs_ndim         = 3,
  trust_radius_max  = 0.8D0,
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
P   30.9737  P.pbe-n-van.UPF
Li  6.941    Li.pbe-n-van.UPF
S   32.066   S.pbe-van_bm.UPF
Co  58.9332  Co.pbe-nd-rrkjus.UPF
O   15.9994  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
........
K_POINTS crystal
 1
        0.2914500000    0.5294200000   -0.2781600000    1.0

===================================================

The output is as following:
    Total force =     1.677255     Total SCF correction =     0.001300
     Total force =     0.607898     Total SCF correction =     0.002820
     Total force =     0.448659     Total SCF correction =     0.002098
     Total force =     0.352568     Total SCF correction =     0.001579
     Total force =     0.291404     Total SCF correction =     0.001432
     Total force =     0.254533     Total SCF correction =     0.001601
     Total force =     0.233841     Total SCF correction =     0.001331
     Total force =     0.223115     Total SCF correction =     0.001884
     Total force =     0.222679     Total SCF correction =     0.001979
     Total force =     0.230224     Total SCF correction =     0.001892
     Total force =     0.241234     Total SCF correction =     0.001275
     Total force =     0.252683     Total SCF correction =     0.001494
     Total force =     0.266314     Total SCF correction =     0.001429
     Total force =     0.284588     Total SCF correction =     0.001093
     Total force =     0.309129     Total SCF correction =     0.001386
     Total force =     0.312575     Total SCF correction =     0.001656
     Total force =     0.306147     Total SCF correction =     0.001511
     Total force =     0.280490     Total SCF correction =     0.001399
     Total force =     0.261216     Total SCF correction =     0.000735
     Total force =     0.244781     Total SCF correction =     0.001154
     Total force =     0.230320     Total SCF correction =     0.001218

Thank you in advance

Sei Ou
Simulatio Co.
Yokohama-shi, Japan
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