[Pw_forum] Convergence problem of SnO2 unit cell

[Bramha Pandey]

Dear Aidin,
Add some seamering value bcoz I think it might shows metallic nature.
On 15-Feb-2015 5:03 PM, "Aidin Bahrami" <aidinbh2010 at gmail.com> wrote:

> Dear all,
>
> I want to optimize the geometry of an SnO2 unit cell ( The geometry and cell dimensions). But, it doesn't converge even after 1000 steps. Could
>  you give me some suggestions? Any suggestions are welcome!
>
>
> I am very thankful any to solve this problem.
>
> Attached below is the input file:
>
>
> &control
> calculation='relax'
>  prefix = 'SnO2UC' ,
>  pseudo_dir  = "/home/aidin/Work/Pseudo",
>  outdir      = "/home/aidin/Work/tempdir",
>  /
>  &system
>  ibrav=  0,
>  nat=  6,
>  ntyp= 2,
>  ecutwfc =33.0,
>  ecutrho  =300.0,
>  occupations='fixed',
>  /
>  &electrons
>  diagonalization='david',
>   conv_thr    = 1.D-7,
>   mixing_beta = 0.3,
>   electron_maxstep=5000,
> /
> &IONS
>   ion_dynamics      = 'bfgs',
> /
> ATOMIC_SPECIES
>  Sn 195.08 Sn.pbe-mt_fhi.UPF
>  O  15.9994 O.pbe-mt_fhi.UPF.UPF
> CELL_PARAMETERS {angstrom}
> 2.64660710    0.00000000    0.00000000
> 0.00000000    6.38890841    0.00000000
> 0.00000000    0.00000000   15.00000000
> ATOMIC_POSITIONS {angstrom}
>  Sn                   0.51714893    3.87377899    1.80974824
>  O                     2.11190545    3.86421764    3.11002137
>  O                     0.53756837    1.81823266    1.75930720
>  O                     0.49229597    5.92499155    1.85643211
>  O                     2.11263443    3.92197449    0.52041771
>  Sn                   2.14332255    0.54183064    1.73115747
> K_POINTS {automatic}
>  10 10 1 0 0 0
>
>
> Thanks in advance A.Bahrami
>
> Ph.D of chemistry
> University of Tarbiat modares
> Tehran
> Iran
>
>
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