[Pw_forum] Interface and Vacuum

[Jess Wellendorff]

You can use the Interace Builder in VNL to create the interface and then 
export the pwscf input file: 
http://docs.quantumwise.com/tutorials/interfaces.html

On 04/05/2016 12:09 PM, Sarah Alpine wrote:
> 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 
> <mailto: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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-- 
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3
Postbox 4
DK-2100 Copenhagen
Denmark

web:   www.quantumwise.com
email: jess.wellendorff at quantumwise.com
--

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