[Pw_forum] Fwd: au111 surface

[raha khalili]

Dear David

Very thanks for your suggestion. I downloaded avogadro-1.1.1.
First I have installed cmake and gt4.8. But I get this error when
installing:

steps as INSTALL file in avogadro directory:

cd avogadro-1.1.1
mkdir build
cd build
cmake ../

-- The C compiler identification is GNU 4.7.2
-- The CXX compiler identification is GNU 4.7.2
-- Check for working C compiler: /usr/lib64/ccache/cc
-- Check for working C compiler: /usr/lib64/ccache/cc -- works
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working CXX compiler: /usr/lib64/ccache/c++
-- Check for working CXX compiler: /usr/lib64/ccache/c++ -- works
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- The build type is Release
-- Performing Test HAVE_NO_RTTI
-- Performing Test HAVE_NO_RTTI - Success
-- Performing Test HAVE_RTTI
-- Performing Test HAVE_RTTI - Success
-- Performing Test HAVE_GCC_VISIBILITY
-- Performing Test HAVE_GCC_VISIBILITY - Success
-- Performing Test COMPILES_WITHOUT_FPERMISSIVE
-- Performing Test COMPILES_WITHOUT_FPERMISSIVE - Failed
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)

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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