[Pw_forum] Fwd: au111 surface

Mon Apr 21 18:03:03 CEST 2014

Raha,

CMake Error at /usr/share/cmake/Modules/FindQt4.cmake:1368 (message):
>   Found unsuitable Qt version "" from NOTFOUND, this code requires Qt 4.x
> Call Stack (most recent call first):
>   CMakeLists.txt:226 (find_package)
>
>
this error is because you do not have the qt toolkit,  depending on which
distribution of linux you have,
it could be as simple as:

    yum install qt
on redhat/fedora and their derivatives
a simple google search should help you for ubuntu and the others,  but you
can install it from
an installer provided by the qt-project on their  website, the installer
(last i checked) is available for
linux.
Mike.


> Could you tell me please what the problem is?
>
> Best Regards
> Raha
>
>
>
> On Sun, Apr 20, 2014 at 9:16 PM, David Foster <davidfoster751 at yahoo.com>wrote:
>
>> Dear Raha
>> 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.
>>
>>
>>
>>
>> Regards
>>
>> David Foster
>>
>> Ph.D. Student of Chemistry
>>
>> --------------------------------------------
>> On Sat, 4/19/14, raha khalili <khadije.khalili at gmail.com> wrote:
>>
>>  Subject: [Pw_forum] Fwd: au111 surface
>>  To: "PWSCF Forum" <pw_forum at pwscf.org>
>>  Date: Saturday, April 19, 2014, 3:45 AM
>>
>>  Dear QE users
>>
>>  I want to construct Au111 surfaces. But my
>>  output file seems to be incorrect. Could you help me for
>>  it?
>>
>>  Input:&control
>>  calculation = 'relax'
>>  restart_mode='from_scratch',
>>  prefix='au',    tprnfor =
>>  .true.    pseudo_dir =
>>  '/home/khalili/espresso-5.0.2/pseudo',
>>
>>  outdir='./' / &system
>>    ibrav= 0, celldm(1)=6.0, celldm(2)=1,
>>  celldm(3)=0.222460766,    nat= 13, ntyp=
>>  1,    noncolin=.true.,
>>  lspinorb=.true.,
>>      starting_magnetization(1)=0.0,
>>  ecutwfc = 27.0,    ecutrho =
>>  391.0,
>>  occupations='smearing',
>>  smearing='fd',
>>  degauss=0.001
>>   / &electrons
>>  diagonalization='david'
>>  electron_maxstep = 500,    mixing_mode =
>>  'plain'    mixing_beta =
>>  0.7    conv_thr =  1.0d-6
>>   /&ions
>>  ion_dynamics =
>>  'bfgs'/ATOMIC_SPECIES Au
>>   196.966
>>  Au.rel-pz-dn-rrkjus_psl.0.1.UPFATOMIC_POSITIONS Au
>>        2.949785413   3.672551581   0.719332431
>>  Au       2.742687251   2.865572222
>>  0.719332431Au       3.563230179   3.098796549
>>    0.719332431Au       3.356132017
>>  2.291817190   0.719332431Au       3.534436578
>>    1.470557957   0.051950134
>>  Au       3.732270300   2.268356755
>>  0.051950134Au       3.928237209   3.069472551
>>    0.051950134Au       2.912648680
>>  2.043258658   0.051950134Au       3.119592323
>>    2.850332820   0.051950134
>>  Au       3.343806277   3.659523280
>>  0.051950134Au       2.299120168   2.617060049
>>    0.051950134Au       2.523263349
>>  3.426298953   0.051950134Au       2.730361511
>>    4.233278312   0.051950134
>>  CELL_PARAMETERS6.0 0.0 0.00.0 6.0
>>  0.00.0 0.0 1.334764594K_POINTS
>>  {Automatic} 1 1 4 1 1 1
>>  output:
>>  ATOMIC_POSITIONS (alat)Au
>>  2.937386209   3.582923161   0.719330203Au
>>    2.593545725   2.740963547   0.719333040Au
>>      3.670168686   3.044796914   0.719331555Au
>>        3.326200204   2.202685361   0.719334648
>>  Au       3.478788201   1.670372948
>>  0.051951374Au       3.865644556   2.412608619
>>    0.051953914Au       4.175978091
>>  3.185452798   0.051947555Au       2.759515725
>>    2.097309245   0.051954205
>>  Au       3.133871517   2.883011335
>>  0.051949504Au       3.504225226   3.675472063
>>    0.051948273Au       2.091449270
>>  2.593809644   0.051950705Au       2.407897276
>>    3.365285757   0.051948060
>>  Au       2.790900569   4.112185484
>>  0.051947893End final
>>  coordinates
>>  Any help will be appreciated. --
>>
>>  Khadije KhaliliPh.D
>>  Student of Solid-State PhysicsDepartment of
>>  PhysicsUniversity of
>>  MazandaranBabolsar, Irankh.khalili at stu.umz.ac.ir
>>
>>
>>
>>  -----Inline Attachment Follows-----
>>
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>
>
>
> --
> Khadije Khalili
> Ph.D Student of Solid-State Physics
> Department of Physics
> University of Mazandaran
> Babolsar, Iran
> kh.khalili at stu.umz.ac.ir
>
>
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-- 
M. O. ATAMBO
mikeat4999 at gmail.com
M Phil. student, computational material science group
Chepkoilel university college, Department of Physics,
Eldoret, Kenya,
ps.

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