[Pw_forum] Fwd: au111 surface

[raha khalili]

Dear Masoud and Ari

Thanks a lot for your reply and suggestions.

Regards


On Sat, Apr 19, 2014 at 3:53 PM, Masoud Nahali <masoudnahali at gmail.com>wrote:

> 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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>
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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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