[Pw_forum] Fwd: au111 surface

[David Foster]

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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