[Pw_forum] Fwd: au111 surface

[Ari P Seitsonen]

Dear raha khalili,

   Al(111) is a hexagonal surface, you, however, seem to insert a 
tetragonal cell, thus a completely wrong symmetry. The third column of the 
coordinates is the same for the first four atoms, the same for the last 
eight atoms. The lattice constant has an integer value, why did you use it 
instead of the optimised bulk value? You provide values for 'celldm[1..6]' 
and using the 'CELL_PARAMETERS' explicitly, why this confusion?

   I would suggest that you'll first try to do basic calculations before 
going for non-collinearism and spin-orbit coupling.

   My recommendation is that you'll start from an example for surfaces in 
the directory 'examples' (even if there might be no explicit example for 
an fcc(111) metal). Also it is highly recommendable that you'll visualise 
the structure before you start a calculation, eg with 'XCrysDen' or first 
converting the coordinates into another format understood by other 
visualisation programs.

     Greetings from Lille/France,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Sat, 19 Apr 2014, raha khalili wrote:

> 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.UPF
> ATOMIC_POSITIONS 
> Au       2.949785413   3.672551581   0.719332431
> Au       2.742687251   2.865572222   0.719332431
> Au       3.563230179   3.098796549   0.719332431
> Au       3.356132017   2.291817190   0.719332431
> Au       3.534436578   1.470557957   0.051950134
> Au       3.732270300   2.268356755   0.051950134
> Au       3.928237209   3.069472551   0.051950134
> Au       2.912648680   2.043258658   0.051950134
> Au       3.119592323   2.850332820   0.051950134
> Au       3.343806277   3.659523280   0.051950134
> Au       2.299120168   2.617060049   0.051950134
> Au       2.523263349   3.426298953   0.051950134
> Au       2.730361511   4.233278312   0.051950134
> CELL_PARAMETERS
> 6.0 0.0 0.0
> 0.0 6.0 0.0
> 0.0 0.0 1.334764594
> K_POINTS {Automatic}
>  1 1 4 1 1 1
> 
> output: 
> ATOMIC_POSITIONS (alat)
> Au       2.937386209   3.582923161   0.719330203
> Au       2.593545725   2.740963547   0.719333040
> Au       3.670168686   3.044796914   0.719331555
> Au       3.326200204   2.202685361   0.719334648
> Au       3.478788201   1.670372948   0.051951374
> Au       3.865644556   2.412608619   0.051953914
> Au       4.175978091   3.185452798   0.051947555
> Au       2.759515725   2.097309245   0.051954205
> Au       3.133871517   2.883011335   0.051949504
> Au       3.504225226   3.675472063   0.051948273
> Au       2.091449270   2.593809644   0.051950705
> Au       2.407897276   3.365285757   0.051948060
> Au       2.790900569   4.112185484   0.051947893
> End final coordinates
> 
> Any help will be appreciated. 
> -- 
> Khadije Khalili
> Ph.D Student of Solid-State Physics
> Department of Physics
> University of Mazandaran
> Babolsar, Iran
> kh.khalili at stu.umz.ac.ir
>  
> 
>