[Pw_forum] Fwd: au111 surface

[raha khalili]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140419/7aacaca3/attachment.html>