<div dir="ltr"><div style>Hi there</div><div style><br></div>Sorry,I forgot to post my input file.<div><br></div><div>-------------------------------------------------------------------------------------------------</div><div>
<div>num_wann = 5</div><div>dis_num_iter = 5000</div><div>num_iter = 300</div><div>num_bands = 552</div><div>write_xyz = true</div><div>wannier_plot = true</div><div>wannier_plot_format = xcrysden</div><div>wannier_plot_list = 1 2 3 4 5</div>
<div>wannier_plot_supercell = 1</div><div>dis_win_min = 6.2</div><div>dis_win_max = 8.5</div><div>hr_plot = true</div><div>spin = up</div><div>iprint = 5</div><div><br></div><div><br></div><div>begin unit_cell_cart</div><div>
Ang</div><div>9.852329297 0.019428883 0.000000000</div><div>-4.909330837 8.543756106 0.000000000</div><div>0.0000000000 0.000000000 16.46176642</div><div>end_unit_cell_cart</div><div>Begin Projections</div>
<div>Co:d</div><div>End Projections</div><div>begin atoms_frac</div><div>Cu 0.499473878 0.50554763 0.192178394</div><div>Cu 0.752366094 0.512987566 0.185087084</div><div>Cu 0.998427849 0.508716899 0.18519496</div>
<div>Cu 0.247814593 0.507977268 0.184759921</div><div>Cu 0.497252911 0.757349328 0.185225584</div><div>Cu 0.747262849 0.759415304 0.186521036</div><div>Cu 0.998399403 0.759685457 0.184952543</div>
<div>Cu 0.247262136 0.757726017 0.184159785</div><div>Cu 0.496432791 0.006737385 0.185418141</div><div>Cu 0.747040256 0.009322876 0.184434411</div><div>Cu 0.996494146 0.008724441 0.184195288</div>
<div>Cu 0.245453219 0.006703916 0.184554256</div><div>Cu 0.492357829 0.252987551 0.1848503</div><div>Cu 0.74460048 0.260499653 0.190459673</div><div>Cu 0.996016795 0.258222464 0.184236469</div>
<div>Cu 0.245714611 0.257866164 0.185487153</div><div>Cu 0.414382421 0.590649326 0.063379766</div><div>Cu 0.662866053 0.591594647 0.063236567</div><div>Cu 0.9134024 0.59171742 0.061679198</div>
<div>Cu 0.163540917 0.591204469 0.061178705</div><div>Cu 0.413803218 0.841543761 0.061608038</div><div>Cu 0.66334598 0.841695853 0.061970218</div><div>Cu 0.912829839 0.841291891 0.061972862</div>
<div>Cu 0.163321593 0.84147119 0.061395077</div><div>Cu 0.413487161 0.091737396 0.061597889</div><div>Cu 0.663694106 0.09316416 0.062620131</div><div>Cu 0.91315335 0.091845438 0.060855559</div>
<div>Cu 0.163698512 0.092046257 0.061492197</div><div>Cu 0.413767944 0.342480981 0.062846678</div><div>Cu 0.663325883 0.341955675 0.061955209</div><div>Cu 0.911971068 0.341476191 0.062521948</div>
<div>Cu 0.163099809 0.341591866 0.061519669</div><div>Cu 0.330171487 0.425521751 0.938053004</div><div>Cu 0.579642576 0.425661225 0.938176</div><div>Cu 0.8299247 0.425309443 0.937805914</div>
<div>Cu 0.079222982 0.42473908 0.937575561</div><div>Cu 0.330450683 0.674813779 0.937834548</div><div>Cu 0.579746102 0.675079573 0.938128642</div><div>Cu 0.829401298 0.675090428 0.938057943</div>
<div>Cu 0.079786405 0.675195682 0.937801606</div><div>Cu 0.33002575 0.925354428 0.937922529</div><div>Cu 0.580373753 0.925875501 0.937821538</div><div>Cu 0.829680793 0.925026142 0.937847185</div>
<div>Cu 0.079756363 0.925109235 0.937839413</div><div>Cu 0.330120406 0.17570481 0.937907035</div><div>Cu 0.579955554 0.175300161 0.937769458</div><div>Cu 0.829531064 0.175536253 0.937481576</div>
<div>Cu 0.080130079 0.175492614 0.937639532</div><div>Cu 0.414351398 0.590707502 0.812760752</div><div>Cu 0.662883575 0.591458244 0.813439549</div><div>Cu 0.913466443 0.591739076 0.814077251</div>
<div>Cu 0.163632078 0.591395349 0.814216003</div><div>Cu 0.413815261 0.841747328 0.814089116</div><div>Cu 0.663287708 0.841793609 0.813966083</div><div>Cu 0.912994338 0.841328595 0.813880993</div>
<div>Cu 0.163454496 0.841509329 0.814260055</div><div>Cu 0.413348926 0.091597959 0.814060762</div><div>Cu 0.663616144 0.093148591 0.812601397</div><div>Cu 0.913223613 0.091799834 0.814302104</div>
<div>Cu 0.163786332 0.091934408 0.814080861</div><div>Cu 0.413692344 0.34231516 0.813303605</div><div>Cu 0.66325113 0.341841855 0.813896566</div><div>Cu 0.911955794 0.341513234 0.812528085</div>
<div>Cu 0.163231977 0.341688473 0.813895853</div><div>Cu 0.49941011 0.505724946 0.684656405</div><div>Cu 0.75208049 0.512918048 0.691002732</div><div>Cu 0.998420007 0.508872864 0.690092811</div>
<div>Cu 0.24789872 0.508065504 0.690839828</div><div>Cu 0.497153555 0.757354263 0.690798897</div><div>Cu 0.747130516 0.759224478 0.690033575</div><div>Cu 0.998413406 0.759640287 0.690872657</div>
<div>Cu 0.247344441 0.757904561 0.691306346</div><div>Cu 0.496393045 0.006844671 0.68999176</div><div>Cu 0.746974797 0.009186295 0.690867632</div><div>Cu 0.996604963 0.008631914 0.691243372</div>
<div>Cu 0.24549993 0.006720824 0.690957851</div><div>Cu 0.492504693 0.253213377 0.691028529</div><div>Cu 0.744563442 0.260622245 0.684600945</div><div>Cu 0.996116213 0.258225365 0.690861255</div>
<div>Cu 0.245910172 0.257951663 0.690200318</div><div>Cu 0.619371564 0.385340078 0.301255388</div><div>Cu 0.620275633 0.38493744 0.574524509</div><div>Co 0.622392238 0.382793659 0.437849026</div>
<div>end atoms_frac</div><div>mp_grid : 3 3 3</div><div>begin kpoints</div><div>0.0000000 0.0000000 0.0000000</div><div>0.0000000 0.0000000 0.3333333</div><div>0.0000000 0.0000000 -0.3333333</div><div>0.0000000 0.3333333 0.0000000</div>
<div>0.0000000 0.3333333 0.3333333</div><div>0.0000000 0.3333333 -0.3333333</div><div>0.0000000 -0.3333333 0.0000000</div><div>0.0000000 -0.3333333 0.3333333</div><div>0.0000000 -0.3333333 -0.3333333</div><div>
0.3333333 0.0000000 0.0000000</div><div>0.3333333 0.0000000 0.3333333</div><div>0.3333333 0.0000000 -0.3333333</div><div>0.3333333 0.3333333 0.0000000</div><div>0.3333333 0.3333333 0.3333333</div><div>0.3333333 0.3333333 -0.3333333</div>
<div>0.3333333 -0.3333333 0.0000000</div><div>0.3333333 -0.3333333 0.3333333</div><div>0.3333333 -0.3333333 -0.3333333</div><div>-0.3333333 0.0000000 0.0000000</div><div>-0.3333333 0.0000000 0.3333333</div>
<div>-0.3333333 0.0000000 -0.3333333</div><div>-0.3333333 0.3333333 0.0000000</div><div>-0.3333333 0.3333333 0.3333333</div><div>-0.3333333 0.3333333 -0.3333333</div><div>-0.3333333 -0.3333333 0.0000000</div>
<div>-0.3333333 -0.3333333 0.3333333</div><div>-0.3333333 -0.3333333 -0.3333333</div><div>end kpoints</div></div><div>-------------------------------------------------------------------------------------------------<br>
</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/4/7 <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span><br>
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Today's Topics:<br>
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1. supercell calculation (???)<br>
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----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 7 Apr 2013 15:32:17 +0800<br>
From: ??? <<a href="mailto:creaman1986@gmail.com">creaman1986@gmail.com</a>><br>
Subject: [Wannier] supercell calculation<br>
To: <a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a><br>
Message-ID:<br>
<CAE35B+9sb9HTt3-B=V+z=<a href="mailto:Lgjemqf-Gtemfw492VNrwtijTyGJQ@mail.gmail.com">Lgjemqf-Gtemfw492VNrwtijTyGJQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hi there<br>
<br>
I am trying to calculate 5 d-like Wannier function centered on Cobalt<br>
atom in a nanojunction system with 82 Cu atoms and 1 Co atom in the middle<br>
of the junction,and I compare my results between 3x3x3 K-points sampling<br>
and gamma point sampling.<br>
<br>
I found Wannier function that come from gamma point sampling has much<br>
d-wave character than 3x3x3 K-points sampling and the later one looks like<br>
a mess in the unit supercell.<br>
<br>
By the way,I use the disentangle procedure and my outer window is<br>
determined by including all high peaks that calculated by PWSCF-PDOS<br>
calculation ,and there are about 50~60 state per K-point.<br>
<br>
is there anything wrong with my procedure?<br>
<br>
thanks!<br>
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