<div dir="ltr">Dear David <div><br></div><div style>Very thanks for your suggestion. I downloaded avogadro-1.1.1. </div><div style>First I have installed cmake and gt4.8. But I get this error when installing:</div><div style>
<br></div><div style>steps as INSTALL file in avogadro directory:</div><div style><br></div><div style>cd avogadro-1.1.1</div><div style><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 style>Could you tell me please what the problem is?</div><div style><br></div><div style>Best Regards</div>
<div style>Raha</div></div><div style><br></div></div><div class="gmail_extra"><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">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">pw_forum@pwscf.org</a>><br>
Date: Saturday, April 19, 2014, 3:45 AM<br>
<div><div class="h5"><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 class=""> 2.949785413 3.672551581 0.719332431<br>
Au 2.742687251 2.865572222 <br>
0.719332431Au 3.563230179 3.098796549<br>
0.719332431Au 3.356132017 <br>
</div> 2.291817190 0.719332431Au 3.534436578<br>
<div class=""> 1.470557957 0.051950134<br>
Au 3.732270300 2.268356755 <br>
0.051950134Au 3.928237209 3.069472551<br>
0.051950134Au 2.912648680 <br>
</div> 2.043258658 0.051950134Au 3.119592323<br>
<div class=""> 2.850332820 0.051950134<br>
Au 3.343806277 3.659523280 <br>
0.051950134Au 2.299120168 2.617060049<br>
0.051950134Au 2.523263349 <br>
3.426298953 0.051950134Au 2.730361511<br>
4.233278312 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>
2.937386209 3.582923161 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 class=""> 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 class=""> 3.365285757 0.051948060<br>
Au 2.790900569 4.112185484 <br>
</div> 0.051947893End final<br>
<div class=""> 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">Irankh.khalili@stu.umz.ac.ir</a><br>
<br>
<br>
<br>
</div> -----Inline Attachment Follows-----<br>
<div class="HOEnZb"><div class="h5"><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <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>
</div>