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 <[email protected]
<mailto:[email protected]>> 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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