[Pw_forum] Fwd: au111 surface

[Masoud Nahali]

Dear Khadije

1. For ibrav=0 you should specify the lattice parameter celldm(1) or "a"
and not all celldms.
2. If you study a surface why you have used the smallest vector for the
z-direction ? in this way you have made a cage not a surface.
    Use larger vector in the direction that you expect to make a surface
and do more exercises about surfaces before solving this problem.

I hope it helps.



Best Wishes, m





----------------------------------------
Masoud Nahali
SUT
masoud.nahali at gmail.com
alum.sharif.edu/~m_nahali




On Sat, Apr 19, 2014 at 12:45 PM, raha khalili <khadije.khalili at gmail.com>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
>
>
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