Dear Raha
You can use Avogadro for constructing it. The code is free. In addition, you
can search the web to find its cif file and use it in Avogadro, if you don't
want to do it by hand.
Regards
David Foster
Ph.D. Student of Chemistry
--------------------------------------------
On Sat, 4/19/14, raha khalili <khadije.khalili at gmail.com> wrote:
Subject: [Pw_forum] Fwd: au111 surface
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Saturday, April 19, 2014, 3:45 AM
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.UPFATOMIC_POSITIONS?Au
? ? ? 2.949785413 ? 3.672551581 ? 0.719332431
Au ? ? ? 2.742687251 ? 2.865572222 ?
0.719332431Au ? ? ? 3.563230179 ? 3.098796549
? 0.719332431Au ? ? ? 3.356132017 ?
2.291817190 ? 0.719332431Au ? ? ? 3.534436578
? 1.470557957 ? 0.051950134
Au ? ? ? 3.732270300 ? 2.268356755 ?
0.051950134Au ? ? ? 3.928237209 ? 3.069472551
? 0.051950134Au ? ? ? 2.912648680 ?
2.043258658 ? 0.051950134Au ? ? ? 3.119592323
? 2.850332820 ? 0.051950134
Au ? ? ? 3.343806277 ? 3.659523280 ?
0.051950134Au ? ? ? 2.299120168 ? 2.617060049
? 0.051950134Au ? ? ? 2.523263349 ?
3.426298953 ? 0.051950134Au ? ? ? 2.730361511
? 4.233278312 ? 0.051950134
CELL_PARAMETERS6.0 0.0 0.00.0 6.0
0.00.0 0.0 1.334764594K_POINTS
{Automatic}?1 1 4 1 1 1
output:?
ATOMIC_POSITIONS (alat)Au ? ? ?
2.937386209 ? 3.582923161 ? 0.719330203Au ? ?
? 2.593545725 ? 2.740963547 ? 0.719333040Au ?
? ? 3.670168686 ? 3.044796914 ? 0.719331555Au
? ? ? 3.326200204 ? 2.202685361 ? 0.719334648
Au ? ? ? 3.478788201 ? 1.670372948 ?
0.051951374Au ? ? ? 3.865644556 ? 2.412608619
? 0.051953914Au ? ? ? 4.175978091 ?
3.185452798 ? 0.051947555Au ? ? ? 2.759515725
? 2.097309245 ? 0.051954205
Au ? ? ? 3.133871517 ? 2.883011335 ?
0.051949504Au ? ? ? 3.504225226 ? 3.675472063
? 0.051948273Au ? ? ? 2.091449270 ?
2.593809644 ? 0.051950705Au ? ? ? 2.407897276
? 3.365285757 ? 0.051948060
Au ? ? ? 2.790900569 ? 4.112185484 ?
0.051947893End final
coordinates
Any help will be appreciated.?--?
Khadije KhaliliPh.D
Student of Solid-State PhysicsDepartment of
PhysicsUniversity of
MazandaranBabolsar, Irankh.khalili at stu.umz.ac.ir
?
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