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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>Dear all,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>I am quite new to the PWscf
community and currently I am trying to do a geometry relaxation for a SiO2-slab
with 84 atoms, where I introduced an Oxygen vacancy. Things went pretty well
for the neutral slab with vacancy. However, when I try to charge the vacancy by
removing an electron, I run into problems. Starting from the relaxed geometry
of the neutral vacancy, the BFGS algorithm does not converge anymore. I end up
with the following error:<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> from bfgs : error
# 1<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> bfgs history already
reset at previous step<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>stopping ...<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>This error has been discussed
several times in the forum (f. i. (<a
href="http://www.democritos.it/pipermail/pw_forum/2007-January/005834.html">http://www.democritos.it/pipermail/pw_forum/2007-January/005834.html</a>))and
I, of course, checked the archives for propositions how to solve the problem. Following
Stefano’s (<a
href="http://www.democritos.it/pipermail/pw_forum/2007-January/005840.html">http://www.democritos.it/pipermail/pw_forum/2007-January/005840.html</a>)
and Axel’s (<a
href="http://www.democritos.it/pipermail/pw_forum/2007-January/005843.html">http://www.democritos.it/pipermail/pw_forum/2007-January/005843.html</a>)
suggestions, I varied the energy cutoff between 40 – 60 Ry and kept the
density ten times higher. I added some additional unoccupied states and a
smearing. I also increased the conv_thr for the electrons up to 1D-11. I even
tried different starting geometries. However, I always end up with a too high
force in the order of 1D-2 (forc_conv_thr = default). <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>Might I still have problems
with too noisy energies due to insufficient scf-convergence or inaccurate
forces or do I just have a stupid beginner’s mistake in my input?<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>Below, I have added an
exemplary input file. I would be grateful, if you could have a look on it and
check it. Any suggestion of you is very, very welcome!<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>&CONTROL<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> calculation
= 'relax' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> restart_mode
= 'restart' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> outdir
= '/home/PWscf/SiO2_84_Ovacp1_relax/output//' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> pseudo_dir
= '/home/PWscf/pseudo//' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> nstep
= 200 ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> /<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> &SYSTEM<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> ibrav
= 0,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> nat
= 83,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> ntyp
= 3,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> ecutwfc
= 60 ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> ecutrho
= 600 ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> nelec
= 409 ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> nbnd
= 220,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> occupations
= 'smearing' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> degauss
= 0.05 ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> smearing
= 'methfessel-paxton' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> nspin
= 2 ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> /<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> &ELECTRONS<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> conv_thr
= 1.D-9 ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> mixing_beta
= 0.1 ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> mixing_mode
= 'local-TF' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> mixing_ndim
= 10 ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> /<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> &IONS<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> ion_dynamics
= 'bfgs' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> pot_extrapolation
= 'second_order' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> wfc_extrapolation
= 'second_order' ,<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> /<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>CELL_PARAMETERS hexagonal <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> 17.414330330
6.200601079 0.000000000 <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> 0.000000000
13.777142870 0.000000000 <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> 0.000000000
0.000000000 42.588738040 <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>ATOMIC_SPECIES<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> O 15.99900
O.pbe-van_bm.UPF <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> Si 28.08600
Si.pbe-n-van.UPF <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'> H 1.00794
H.pbe-van_bm.UPF <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>ATOMIC_POSITIONS crystal <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>H 0.442138619
0.127580299 0.242115140<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>H 0.896137968
0.169119175 0.231615489<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>H 0.145279030
0.729466154 0.185318477<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>H 0.568527920
0.766728712 0.198838355<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>H 0.457668337
0.648606147 0.882235439<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>H 0.943934588
0.667149402 0.882893664<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>H 0.230323559
0.332247876 0.847403349<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>H 0.718571406
0.319187862 0.839952063<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.364677524 0.489280841
0.306670494<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.867635321
0.478867163 0.284064758<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.147367650
0.236115994 0.598026320<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.649640819
0.240794516 0.584731050<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.006278921
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.505597281
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.272809908
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.779049125
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.012328673
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.781065101
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.399409099
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.872257458
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.147949565
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.651280724
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.662565566
0.668667284 0.208416304<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 1.017204746
0.453226494 0.506583053<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.136606701
0.247643881 0.288287407<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.625203555
0.236268317 0.300390560<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.422870566
0.005178966 0.601178945<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.910961373
-0.002707092 0.599445140<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.049445293
0.422821214 0.745842272<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.533616582
0.415059161 0.741837098<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.279059613
0.620877043 0.456332047<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.772220558
0.616326195 0.445880739<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.077686441
0.628262425 0.307134784<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.592714281
0.614412248 0.320651893<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.355511589
0.386483961 0.603007628<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.861212384
0.386623507 0.596590250<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.217865803
0.001430950 0.458554135<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.719084261
0.003380876 0.451700786<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O -0.012841619
0.805524587 0.760936012<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.491588382 0.790461355
0.759417041<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.491159178
0.549730308 0.851262651<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.986487073
0.567079624 0.852990171<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.287151091
0.251418691 0.815141144<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>O 0.774113742
0.233345538 0.808313178<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>Si 0.022946405
0.442457010 0.317456331<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:9.0pt;font-family:"Courier New"'>Si 0.529681143
0.438905148 0.330234749<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.304976291 0.200078045 0.627530596<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.808520928 0.210558149 0.619785676<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.161464516 0.828055173 0.481008952<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.671356418 0.820865731 0.473400870<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.445482049 0.605073868 0.781879032<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.948636471 0.613116893 0.782529738<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.279447583 0.058249921 0.300110703<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.777972225 0.052171461 0.299130437<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.059696263 0.813964553 0.608786133<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.566523466 0.812843443 0.600031241<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.193805384 0.233036488 0.756882342<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.681560751 0.226501789 0.748830087<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.408990216 0.420762023 0.452805513<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.920407319 0.429512363 0.449897638<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.222030251 0.663241013 0.280168453<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.713290716 0.659481955 0.277387702<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.010118971 0.426126379 0.578196606<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.500224259 0.418800498 0.580296470<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.362955019 0.035259574 0.433753945<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.867091171 0.039993888 0.429863970<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.137475224 0.836500083 0.740406223<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Si 0.640529374 0.813508387 0.734302882<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>K_POINTS<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'> 2<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'> 0.2500000000000000 0.2500000000000000
0.0000000000000000 0.500000000000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'> 0.2500000000000000 -0.2500000000000000
0.0000000000000000 0.500000000000000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Best wishes<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span style='font-size:9.0pt;
font-family:"Courier New"'>Gunther</span><o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>_________________________________<br>
Dipl.-Phys. Gunther Jegert<br>
Lehrstuhl für Nanoelektronik<br>
Technische Universität München<br>
Gebäude N8, Raum 1820<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>Theresienstraße
90<br>
80333 München<o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'><o:p> </o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>Phone:
+49 89 289 25370<br>
Mail: <a href="mailto:bernhard.fabel@tum.de"><span
style='color:blue'>guntherjegert@mytum.de</span></a></span><span
style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>Web:
<a href="http://www.nano.ei.tum.de/"><span style='color:blue'>http://www.nano.ei.tum.de</span></a><br>
_________________________________</span><o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
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