<div dir="ltr">Just my opinion: you should use ASE (Atomic Simulation Environment) to build the surface for you.<div><br></div><div><a href="https://wiki.fysik.dtu.dk/ase/">https://wiki.fysik.dtu.dk/ase/</a><br></div><div>
<br></div><div>Documentation for surfaces:</div><div><a href="https://wiki.fysik.dtu.dk/ase/ase/surface.html#module-ase.lattice.surface">https://wiki.fysik.dtu.dk/ase/ase/surface.html#module-ase.lattice.surface</a><br></div>
<div><br></div><div>This is the easiest method I have ever found to build a surface and it is script friendly.</div><div><br></div><div>I also recommend you give a look on this article:<a href=" http://iopscience.iop.org/0953-8984/19/30/305018"> http://iopscience.iop.org/0953-8984/19/30/305018</a><br>
</div><div>It might be worth.</div><div><br></div><div>Regards,</div><div><br></div><div>Filipe</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Apr 21, 2014 at 9:20 AM, raha khalili <span dir="ltr"><<a href="mailto:khadije.khalili@gmail.com" target="_blank">khadije.khalili@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">Dear David <div><br></div><div>Very thanks for your suggestion. I downloaded avogadro-1.1.1. </div><div>
First I have installed cmake and gt4.8. But I get this error when installing:</div><div>
<br></div><div>steps as INSTALL file in avogadro directory:</div><div><br></div><div>cd avogadro-1.1.1</div><div><div>mkdir build</div><div>cd build</div><div>cmake ../<br></div><div><br></div><div>
<div>-- The C compiler identification is GNU 4.7.2</div><div>-- The CXX compiler identification is GNU 4.7.2</div><div>-- Check for working C compiler: /usr/lib64/ccache/cc</div><div>-- Check for working C compiler: /usr/lib64/ccache/cc -- works</div>
<div>-- Detecting C compiler ABI info</div><div>-- Detecting C compiler ABI info - done</div><div>-- Check for working CXX compiler: /usr/lib64/ccache/c++</div><div>-- Check for working CXX compiler: /usr/lib64/ccache/c++ -- works</div>
<div>-- Detecting CXX compiler ABI info</div><div>-- Detecting CXX compiler ABI info - done</div><div>-- The build type is Release</div><div>-- Performing Test HAVE_NO_RTTI</div><div>-- Performing Test HAVE_NO_RTTI - Success</div>
<div>-- Performing Test HAVE_RTTI</div><div>-- Performing Test HAVE_RTTI - Success</div><div>-- Performing Test HAVE_GCC_VISIBILITY</div><div>-- Performing Test HAVE_GCC_VISIBILITY - Success</div><div>-- Performing Test COMPILES_WITHOUT_FPERMISSIVE</div>
<div>-- Performing Test COMPILES_WITHOUT_FPERMISSIVE - Failed</div><div>CMake Error at /usr/share/cmake/Modules/FindQt4.cmake:1368 (message):</div><div> Found unsuitable Qt version "" from NOTFOUND, this code requires Qt 4.x</div>
<div>Call Stack (most recent call first):</div><div> CMakeLists.txt:226 (find_package)</div></div><div><br></div><div>Could you tell me please what the problem is?</div><div><br></div><div>Best Regards</div><span class="HOEnZb"><font color="#888888">
<div>Raha</div></font></span></div><div><br></div></div><div class="gmail_extra"><div><div class="h5"><br><br><div class="gmail_quote">On Sun, Apr 20, 2014 at 9:16 PM, David Foster <span dir="ltr"><<a href="mailto:davidfoster751@yahoo.com" target="_blank">davidfoster751@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Raha<br>
You can use Avogadro for constructing it. The code is free. In addition, you can search the web to find its cif file and use it in Avogadro, if you don't want to do it by hand.<br>
<br>
<br>
<br>
<br>
Regards<br>
<br>
David Foster<br>
<br>
Ph.D. Student of Chemistry<br>
<br>
--------------------------------------------<br>
On Sat, 4/19/14, raha khalili <<a href="mailto:khadije.khalili@gmail.com" target="_blank">khadije.khalili@gmail.com</a>> wrote:<br>
<br>
Subject: [Pw_forum] Fwd: au111 surface<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Date: Saturday, April 19, 2014, 3:45 AM<br>
<div><div><br>
Dear QE users<br>
<br>
I want to construct Au111 surfaces. But my<br>
output file seems to be incorrect. Could you help me for<br>
it?<br>
<br>
Input:&control <br>
calculation = 'relax' <br>
restart_mode='from_scratch', <br>
prefix='au', tprnfor =<br>
.true. pseudo_dir =<br>
'/home/khalili/espresso-5.0.2/pseudo',<br>
<br>
outdir='./' / &system <br>
ibrav= 0, celldm(1)=6.0, celldm(2)=1,<br>
celldm(3)=0.222460766, nat= 13, ntyp=<br>
1, noncolin=.true., <br>
lspinorb=.true.,<br>
starting_magnetization(1)=0.0, <br>
ecutwfc = 27.0, ecutrho =<br>
391.0, <br>
occupations='smearing', <br>
smearing='fd', <br>
degauss=0.001<br>
/ &electrons <br>
diagonalization='david' <br>
electron_maxstep = 500, mixing_mode =<br>
'plain' mixing_beta =<br>
0.7 conv_thr = 1.0d-6<br>
/&ions <br>
ion_dynamics =<br>
'bfgs'/ATOMIC_SPECIES Au<br>
196.966 <br>
</div></div> Au.rel-pz-dn-rrkjus_psl.0.1.UPFATOMIC_POSITIONS Au<br>
<div> 2.<a href="tel:949785413%20%C2%A0%203" value="+19497854133" target="_blank">949785413 3</a>.672551581 0.719332431<br>
Au 2.742687251 2.865572222 <br>
0.719332431Au 3.<a href="tel:563230179%20%C2%A0%203" value="+15632301793" target="_blank">563230179 3</a>.098796549<br>
0.719332431Au 3.356132017 <br>
</div> 2.291817190 0.719332431Au 3.534436578<br>
<div> 1.<a href="tel:470557957%20%C2%A0%200" value="+14705579570" target="_blank">470557957 0</a>.051950134<br>
Au 3.<a href="tel:732270300%20%C2%A0%202" value="+17322703002" target="_blank">732270300 2</a>.268356755 <br>
0.051950134Au 3.<a href="tel:928237209%20%C2%A0%203" value="+19282372093" target="_blank">928237209 3</a>.069472551<br>
0.051950134Au 2.912648680 <br>
</div> <a href="tel:2.043258658" value="+12043258658" target="_blank">2.043258658</a> 0.051950134Au 3.119592323<br>
<div> 2.<a href="tel:850332820%20%C2%A0%200" value="+18503328200" target="_blank">850332820 0</a>.051950134<br>
Au 3.<a href="tel:343806277%20%C2%A0%203" value="+13438062773" target="_blank">343806277 3</a>.659523280 <br>
0.051950134Au <a href="tel:2.299120168" value="+12299120168" target="_blank">2.299120168</a> 2.617060049<br>
0.051950134Au <a href="tel:2.523263349" value="+12523263349" target="_blank">2.523263349</a> <br>
3.426298953 0.051950134Au 2.730361511<br>
<a href="tel:4.233278312" value="+14233278312" target="_blank">4.233278312</a> 0.051950134<br>
CELL_PARAMETERS6.0 0.0 0.00.0 6.0<br>
0.00.0 0.0 1.334764594K_POINTS<br>
{Automatic} 1 1 4 1 1 1<br>
output: <br>
ATOMIC_POSITIONS (alat)Au <br>
2.<a href="tel:937386209%20%C2%A0%203" value="+19373862093" target="_blank">937386209 3</a>.582923161 0.719330203Au <br>
2.593545725 2.740963547 0.719333040Au <br>
3.670168686 3.044796914 0.719331555Au<br>
3.326200204 2.202685361 0.719334648<br>
Au 3.478788201 1.670372948 <br>
0.051951374Au 3.865644556 2.412608619<br>
0.051953914Au 4.175978091 <br>
</div> 3.185452798 0.051947555Au 2.759515725<br>
<div> 2.097309245 0.051954205<br>
Au 3.133871517 2.883011335 <br>
0.051949504Au 3.504225226 3.675472063<br>
0.051948273Au 2.091449270 <br>
</div> 2.593809644 0.051950705Au 2.407897276<br>
<div> 3.365285757 0.051948060<br>
Au 2.790900569 4.112185484 <br>
</div> 0.051947893End final<br>
<div> coordinates<br>
Any help will be appreciated. -- <br>
<br>
Khadije KhaliliPh.D<br>
Student of Solid-State PhysicsDepartment of<br>
PhysicsUniversity of<br>
MazandaranBabolsar, <a href="mailto:Irankh.khalili@stu.umz.ac.ir" target="_blank">Irankh.khalili@stu.umz.ac.ir</a><br>
<br>
<br>
<br>
</div> -----Inline Attachment Follows-----<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div></div></div><div class="">-- <br><div dir="ltr"><div>Khadije Khalili</div><div>Ph.D Student of Solid-State Physics</div><div>Department of Physics</div><div>
University of Mazandaran</div>
<div>Babolsar, Iran</div><div><a href="mailto:kh.khalili@stu.umz.ac.ir" target="_blank">kh.khalili@stu.umz.ac.ir</a></div><div> </div></div>
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Filipe Camargo Dalmatti Alves Lima<br>PhD Student<br>University of São Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil.<br>Phones: (11) 3091-6881 (USP)<br> (11) 97408-2755 (Vivo)<br>
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