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 f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
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
> ?
>
>
