[Pw_forum] Fwd: au111 surface

Mon Apr 21 16:50:05 CEST 2014

Dear Raha
Sorry, I only used Windows version, and didn't install on linux.
Regards

David Foster

Ph.D. Student of Chemistry

--------------------------------------------
On Mon, 4/21/14, raha khalili <khadije.khalili at gmail.com> wrote:

 Subject: Re: [Pw_forum] Fwd: au111 surface
 To: "PWSCF Forum" <pw_forum at pwscf.org>
 Date: Monday, April 21, 2014, 5:20 AM

 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-1.1.1mkdir buildcd buildcmake
 ../

 -- 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 -
 FailedCMake 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

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 -- 
 Khadije KhaliliPh.D Student
 of Solid-State PhysicsDepartment of
 PhysicsUniversity of Mazandaran
 Babolsar, Irankh.khalili at stu.umz.ac.ir 

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