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You can use the Interace Builder in VNL to create the interface and
then export the pwscf input file: <a
href="http://docs.quantumwise.com/tutorials/interfaces.html"><a class="moz-txt-link-freetext" href="http://docs.quantumwise.com/tutorials/interfaces.html">http://docs.quantumwise.com/tutorials/interfaces.html</a></a><br>
<br>
<div class="moz-cite-prefix">On 04/05/2016 12:09 PM, Sarah Alpine
wrote:<br>
</div>
<blockquote
cite="mid:CAJr6meA5h0Hr95sihdjrSO89AWRdpydothEXNggR3PTCmEgiEA@mail.gmail.com"
type="cite">
<div dir="ltr">If anyone has any suggestions, I'd really
appreciate it. Thanks!<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Mar 30, 2016 at 11:28 AM, Sarah
Alpine <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:sarahalpine1@gmail.com" target="_blank">sarahalpine1@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>
<div>
<div>Dear All,<br>
</div>
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?<br>
</div>
Thanks,<br>
</div>
Sarah<br>
<br>
&CONTROL<br>
calculation='vc-relax',<br>
outdir='.',<br>
prefix='calc',<br>
pseudo_dir = './',<br>
verbosity='high',<br>
tstress=.true.,<br>
tprnfor=.true.,<br>
/<br>
<br>
&SYSTEM<br>
ibrav=0,<br>
celldm(1)=20.4938530538d0,<br>
nat=35,<br>
ntyp=3,<br>
ecutwfc=40,<br>
ecutrho=200,<br>
occupations='smearing',<br>
smearing='gaussian',<br>
degauss=0.01<br>
/<br>
<br>
&ELECTRONS<br>
diagonalization='david',<br>
conv_thr=1d-08,<br>
mixing_mode='plain',<br>
mixing_beta=0.7,<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Cu 63.546000d0 Cu.pw-mt_fhi.UPF<br>
O 15.999400d0 O.pw-mt_fhi.UPF<br>
Ti 47.867000d0 Ti.pw-mt_fhi.UPF<br>
<br>
ATOMIC_POSITIONS {alat}<br>
Cu 0.1666666667d0 -0.1178511302d0 0.1178511302d0<br>
...<br>
<br>
<br>
K_POINTS {automatic}<br>
8 8 8 1 1 1<br>
<br>
CELL_PARAMETERS {alat}<br>
1.000000000000d0 0.000000000000d0 0.000000000000d0<br>
0.000000000000d0 -0.471404520791d0 0.000000000000d0<br>
0.000000000000d0 0.000000000000d0 1.618839606572d0<br>
<br>
<br>
</div>
</blockquote>
</div>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3
Postbox 4
DK-2100 Copenhagen
Denmark
web: <a class="moz-txt-link-abbreviated" href="http://www.quantumwise.com">www.quantumwise.com</a>
email: <a class="moz-txt-link-abbreviated" href="mailto:jess.wellendorff@quantumwise.com">jess.wellendorff@quantumwise.com</a>
--</pre>
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