<div dir="ltr">Raha,<div><br><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div dir="ltr"><div><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></div></blockquote><div><br></div><div>this error is because you do not have the qt toolkit, depending on which distribution of linux you have, </div>
<div>it could be as simple as:</div><div><br></div><div> yum install qt<br></div><div>on redhat/fedora and their derivatives</div><div>a simple google search should help you for ubuntu and the others, but you can install it from</div>
<div>an installer provided by the qt-project on their website, the installer (last i checked) is available for</div><div>linux. </div><div>Mike. </div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">
<div dir="ltr"><div><div></div><div>Could you tell me please what the problem is?</div><div><br></div><div>Best Regards</div><span class=""><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:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style: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> 2.949785413 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> 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> 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> 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>
</div></div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br>M. O. ATAMBO<br><a href="mailto:mikeat4999@gmail.com" target="_blank">mikeat4999@gmail.com</a><br>
M Phil. student, computational material science group<br>Chepkoilel university college, Department of Physics,<br>Eldoret, Kenya, <br><font size="1" style="background-color:rgb(255,255,255)" color="#999999">ps.<br><i>Please avoid sending me Word or PowerPoint attachments.<br>
See <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a></i><br><i>"...Microsoft can (and did recently in Kenya and Brazil) have local
police enforce laws that prohibit students from studying the code,
prohibit entrepeneurs starting new companies, and prohibit
professionals offering their services. Please don't give them your
support.</i>.."</font><br>
</div></div></div>