[Pw_forum] Interface and Vacuum

[Sarah Alpine]

If anyone has any suggestions, I'd really appreciate it. Thanks!

On Wed, Mar 30, 2016 at 11:28 AM, Sarah Alpine <sarahalpine1 at gmail.com>
wrote:

> Dear All,
>     I am simulating a Copper-TiO2 interface, and since Copper is FCC and
> TiO2 is tetragonal, I think I need to use ibrav=0. In that case, how do I
> set up the vacuum around the interface?
> Thanks,
> Sarah
>
> &CONTROL
>   calculation='vc-relax',
>   outdir='.',
>   prefix='calc',
>   pseudo_dir = './',
>   verbosity='high',
>   tstress=.true.,
>   tprnfor=.true.,
> /
>
> &SYSTEM
>   ibrav=0,
>   celldm(1)=20.4938530538d0,
>   nat=35,
>   ntyp=3,
>   ecutwfc=40,
>   ecutrho=200,
>   occupations='smearing',
>   smearing='gaussian',
>   degauss=0.01
> /
>
> &ELECTRONS
>   diagonalization='david',
>   conv_thr=1d-08,
>   mixing_mode='plain',
>   mixing_beta=0.7,
> /
>
> ATOMIC_SPECIES
>   Cu 63.546000d0 Cu.pw-mt_fhi.UPF
>   O 15.999400d0  O.pw-mt_fhi.UPF
>   Ti 47.867000d0 Ti.pw-mt_fhi.UPF
>
> ATOMIC_POSITIONS {alat}
>   Cu   0.1666666667d0  -0.1178511302d0   0.1178511302d0
> ...
>
>
> K_POINTS {automatic}
>   8 8 8 1 1 1
>
> CELL_PARAMETERS {alat}
>   1.000000000000d0  0.000000000000d0  0.000000000000d0
>   0.000000000000d0  -0.471404520791d0  0.000000000000d0
>   0.000000000000d0  0.000000000000d0  1.618839606572d0
>
>
>
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