[Wannier] Wannier Digest, Vol 63, Issue 3
昱璋陳
creaman1986 at gmail.com
Mon Apr 8 02:28:12 CEST 2013
Hi there
Sorry,I forgot to post my input file.
-------------------------------------------------------------------------------------------------
num_wann = 5
dis_num_iter = 5000
num_iter = 300
num_bands = 552
write_xyz = true
wannier_plot = true
wannier_plot_format = xcrysden
wannier_plot_list = 1 2 3 4 5
wannier_plot_supercell = 1
dis_win_min = 6.2
dis_win_max = 8.5
hr_plot = true
spin = up
iprint = 5
begin unit_cell_cart
Ang
9.852329297 0.019428883 0.000000000
-4.909330837 8.543756106 0.000000000
0.0000000000 0.000000000 16.46176642
end_unit_cell_cart
Begin Projections
Co:d
End Projections
begin atoms_frac
Cu 0.499473878 0.50554763 0.192178394
Cu 0.752366094 0.512987566 0.185087084
Cu 0.998427849 0.508716899 0.18519496
Cu 0.247814593 0.507977268 0.184759921
Cu 0.497252911 0.757349328 0.185225584
Cu 0.747262849 0.759415304 0.186521036
Cu 0.998399403 0.759685457 0.184952543
Cu 0.247262136 0.757726017 0.184159785
Cu 0.496432791 0.006737385 0.185418141
Cu 0.747040256 0.009322876 0.184434411
Cu 0.996494146 0.008724441 0.184195288
Cu 0.245453219 0.006703916 0.184554256
Cu 0.492357829 0.252987551 0.1848503
Cu 0.74460048 0.260499653 0.190459673
Cu 0.996016795 0.258222464 0.184236469
Cu 0.245714611 0.257866164 0.185487153
Cu 0.414382421 0.590649326 0.063379766
Cu 0.662866053 0.591594647 0.063236567
Cu 0.9134024 0.59171742 0.061679198
Cu 0.163540917 0.591204469 0.061178705
Cu 0.413803218 0.841543761 0.061608038
Cu 0.66334598 0.841695853 0.061970218
Cu 0.912829839 0.841291891 0.061972862
Cu 0.163321593 0.84147119 0.061395077
Cu 0.413487161 0.091737396 0.061597889
Cu 0.663694106 0.09316416 0.062620131
Cu 0.91315335 0.091845438 0.060855559
Cu 0.163698512 0.092046257 0.061492197
Cu 0.413767944 0.342480981 0.062846678
Cu 0.663325883 0.341955675 0.061955209
Cu 0.911971068 0.341476191 0.062521948
Cu 0.163099809 0.341591866 0.061519669
Cu 0.330171487 0.425521751 0.938053004
Cu 0.579642576 0.425661225 0.938176
Cu 0.8299247 0.425309443 0.937805914
Cu 0.079222982 0.42473908 0.937575561
Cu 0.330450683 0.674813779 0.937834548
Cu 0.579746102 0.675079573 0.938128642
Cu 0.829401298 0.675090428 0.938057943
Cu 0.079786405 0.675195682 0.937801606
Cu 0.33002575 0.925354428 0.937922529
Cu 0.580373753 0.925875501 0.937821538
Cu 0.829680793 0.925026142 0.937847185
Cu 0.079756363 0.925109235 0.937839413
Cu 0.330120406 0.17570481 0.937907035
Cu 0.579955554 0.175300161 0.937769458
Cu 0.829531064 0.175536253 0.937481576
Cu 0.080130079 0.175492614 0.937639532
Cu 0.414351398 0.590707502 0.812760752
Cu 0.662883575 0.591458244 0.813439549
Cu 0.913466443 0.591739076 0.814077251
Cu 0.163632078 0.591395349 0.814216003
Cu 0.413815261 0.841747328 0.814089116
Cu 0.663287708 0.841793609 0.813966083
Cu 0.912994338 0.841328595 0.813880993
Cu 0.163454496 0.841509329 0.814260055
Cu 0.413348926 0.091597959 0.814060762
Cu 0.663616144 0.093148591 0.812601397
Cu 0.913223613 0.091799834 0.814302104
Cu 0.163786332 0.091934408 0.814080861
Cu 0.413692344 0.34231516 0.813303605
Cu 0.66325113 0.341841855 0.813896566
Cu 0.911955794 0.341513234 0.812528085
Cu 0.163231977 0.341688473 0.813895853
Cu 0.49941011 0.505724946 0.684656405
Cu 0.75208049 0.512918048 0.691002732
Cu 0.998420007 0.508872864 0.690092811
Cu 0.24789872 0.508065504 0.690839828
Cu 0.497153555 0.757354263 0.690798897
Cu 0.747130516 0.759224478 0.690033575
Cu 0.998413406 0.759640287 0.690872657
Cu 0.247344441 0.757904561 0.691306346
Cu 0.496393045 0.006844671 0.68999176
Cu 0.746974797 0.009186295 0.690867632
Cu 0.996604963 0.008631914 0.691243372
Cu 0.24549993 0.006720824 0.690957851
Cu 0.492504693 0.253213377 0.691028529
Cu 0.744563442 0.260622245 0.684600945
Cu 0.996116213 0.258225365 0.690861255
Cu 0.245910172 0.257951663 0.690200318
Cu 0.619371564 0.385340078 0.301255388
Cu 0.620275633 0.38493744 0.574524509
Co 0.622392238 0.382793659 0.437849026
end atoms_frac
mp_grid : 3 3 3
begin kpoints
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333
0.0000000 0.3333333 0.0000000
0.0000000 0.3333333 0.3333333
0.0000000 0.3333333 -0.3333333
0.0000000 -0.3333333 0.0000000
0.0000000 -0.3333333 0.3333333
0.0000000 -0.3333333 -0.3333333
0.3333333 0.0000000 0.0000000
0.3333333 0.0000000 0.3333333
0.3333333 0.0000000 -0.3333333
0.3333333 0.3333333 0.0000000
0.3333333 0.3333333 0.3333333
0.3333333 0.3333333 -0.3333333
0.3333333 -0.3333333 0.0000000
0.3333333 -0.3333333 0.3333333
0.3333333 -0.3333333 -0.3333333
-0.3333333 0.0000000 0.0000000
-0.3333333 0.0000000 0.3333333
-0.3333333 0.0000000 -0.3333333
-0.3333333 0.3333333 0.0000000
-0.3333333 0.3333333 0.3333333
-0.3333333 0.3333333 -0.3333333
-0.3333333 -0.3333333 0.0000000
-0.3333333 -0.3333333 0.3333333
-0.3333333 -0.3333333 -0.3333333
end kpoints
-------------------------------------------------------------------------------------------------
2013/4/7 <wannier-request at quantum-espresso.org>
> Send Wannier mailing list submissions to
> wannier at quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://www.democritos.it/mailman/listinfo/wannier
> or, via email, send a message with subject or body 'help' to
> wannier-request at quantum-espresso.org
>
> You can reach the person managing the list at
> wannier-owner at quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Wannier digest..."
>
>
> Today's Topics:
>
> 1. supercell calculation (???)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 7 Apr 2013 15:32:17 +0800
> From: ??? <creaman1986 at gmail.com>
> Subject: [Wannier] supercell calculation
> To: wannier at quantum-espresso.org
> Message-ID:
> <CAE35B+9sb9HTt3-B=V+z=
> Lgjemqf-Gtemfw492VNrwtijTyGJQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi there
>
> I am trying to calculate 5 d-like Wannier function centered on Cobalt
> atom in a nanojunction system with 82 Cu atoms and 1 Co atom in the middle
> of the junction,and I compare my results between 3x3x3 K-points sampling
> and gamma point sampling.
>
> I found Wannier function that come from gamma point sampling has much
> d-wave character than 3x3x3 K-points sampling and the later one looks like
> a mess in the unit supercell.
>
> By the way,I use the disentangle procedure and my outer window is
> determined by including all high peaks that calculated by PWSCF-PDOS
> calculation ,and there are about 50~60 state per K-point.
>
> is there anything wrong with my procedure?
>
> thanks!
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/wannier/attachments/20130407/8b8f649e/attachment.html
>
> ------------------------------
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>
>
> End of Wannier Digest, Vol 63, Issue 3
> **************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20130408/438aae84/attachment.html>
More information about the Wannier
mailing list