Hi Weslley,
Thank you very much for your advice!
After reading the manual of Denchar, I found that this code is similar with
rho2xsf. I can also define my own XYZ grid and finally obtain a file, named
.XSF, with the following format.
However, what exactly is the density value for the position, e.g. (2, 0, 0)?
# systemLabel.XSF
ATOMS
26 4.88240022 -0.08352631 0.00006140
26 6.15692301 2.91460609 0.00000436
…
26 1.84258624 3.60793081 -1.42032133
26 4.99807464 4.87996835 -1.57094524
26 6.09310871 7.32127741 -1.45258353
26 7.95044995 3.67018655 -1.42977940
26 3.70962202 7.27176411 -1.47336896
2 3.66994589 3.47611895 0.00087005
2 4.41715376 2.02051489 -0.00081967
BEGIN_BLOCK_DATAGRID_3D
DATA_from:FeHesub.DRHO
BEGIN_DATAGRID_3D_DRHO:spin_1
106 112 90
# my definition for grids
1.8000000E+00 -1.0000000E-01 -2.0000000E+00 #
for origin
8.0000000E+00 0.0000000E+00 0.0000000E+00 #
for origin
0.0000000E+00 8.0000000E+00 0.0000000E+00
0.0000000E+00 0.0000000E+00 6.0000000E+00
-1.38841E-03 -1.31591E-03 -1.27415E-03 -1.25845E-03 -1.24830E-03 -1.22782E-03
# charge for PIN_UP
-1.20458E-03 -1.17644E-03 -1.13945E-03 -1.10145E-03 -1.07345E-03 -1.06778E-03
-1.08766E-03 -1.13587E-03 -1.21489E-03 -1.31853E-03 -1.43500E-03 -1.56127E-03
-1.69482E-03 -1.83016E-03 -1.95622E-03 -2.06447E-03 -2.14878E-03 -2.20475E-03
-2.22827E-03 -2.20652E-03 -2.12539E-03 -1.98227E-03 -1.75469E-03 -1.42163E-03
-9.67779E-04 -3.72732E-04 3.94846E-04 1.36330E-03 2.51582E-03 3.83300E-03
5.24905E-03 6.65572E-03 7.90497E-03 8.81380E-03 9.23699E-03 9.10112E-03
8.42834E-03 7.33264E-03 5.97637E-03 4.52817E-03 3.13710E-03 1.88167E-03
8.06114E-04 -7.24776E-05 -7.47507E-04 -1.26632E-03 -1.65272E-03 -1.93084E-03
-2.11756E-03 -2.22112E-03 -2.26403E-03 -2.24870E-03 -2.19120E-03 -2.10496E-03
-1.99538E-03 -1.86868E-03 -1.73307E-03 -1.59869E-03 -1.47700E-03 -1.37597E-03
-1.28993E-03 -1.23082E-03 -1.18704E-03 -1.15517E-03 -1.11946E-03 -1.08978E-03
-1.05914E-03 -1.01949E-03 -9.65953E-04 -8.96622E-04 -8.17461E-04 -7.38097E-04
-6.44861E-04 -5.87127E-04 -5.82667E-04 -6.33176E-04 -7.40719E-04 -9.09593E-04
-1.12436E-03 -1.36253E-03 -1.59740E-03 -1.80011E-03 -1.92620E-03 -1.91662E-03
-1.75328E-03 -1.39584E-03 -7.76065E-04 1.99780E-04 1.66756E-03 3.85481E-03
7.11264E-03 1.19011E-02 1.87853E-02 2.83026E-02 4.07044E-02 5.55967E-02
7.16452E-02 8.65794E-02 9.76430E-02 1.02481E-01 -1.96892E-03 -1.87333E-03
-1.78008E-03 -1.67960E-03 -1.54126E-03 -1.36418E-03 -1.16541E-03 -9.50314E-04
-7.29789E-04 -5.20021E-04 -3.41712E-04 -2.16724E-04 -1.56353E-04 -1.67128E-04
-2.55162E-04 -4.11668E-04 -6.22298E-04 -8.62564E-04 -1.10974E-03 -1.35241E-03
-1.57851E-03 -1.77418E-03 -1.92991E-03 -2.04025E-03 -2.10153E-03 -2.10917E-03
-2.04315E-03 -1.89085E-03 -1.63939E-03 -1.26519E-03 -7.54049E-04 -7.42874E-05
8.07627E-04 1.92640E-03 3.26230E-03 4.79884E-03 6.47601E-03 8.16225E-03
9.66424E-03 1.07630E-02 1.12784E-02 1.11169E-02 1.03061E-02 8.98425E-03
7.35444E-03 5.62942E-03 3.98765E-03 2.52960E-03 1.29317E-03 2.80759E-04
-4.96747E-04 -1.08476E-03 -1.51833E-03 -1.82481E-03 -2.02718E-03 -2.13098E-03
-2.15088E-03 -2.09996E-03 -1.99896E-03 -1.85410E-03 -1.67151E-03 -1.45910E-03
-1.23033E-03 -1.00228E-03 -7.92862E-04 -6.09925E-04 -4.71887E-04 -3.99387E-04
-3.75643E-04 -4.00874E-04 -4.54887E-04 -5.46884E-04 -6.59238E-04 -7.76363E-04
-8.86315E-04 -9.82501E-04 -1.06423E-03 -1.13222E-03 -1.16198E-03 -1.19549E-03
-1.24500E-03 -1.31885E-03 -1.41988E-03 -1.55406E-03 -1.71279E-03 -1.88134E-03
-2.04065E-03 -2.16515E-03 -2.21541E-03 -2.15413E-03 -1.94014E-03 -1.52900E-03
-8.52978E-04 1.87195E-04 1.73808E-03 4.05135E-03 7.49216E-03 1.25596E-02
1.98610E-02 2.99696E-02 4.31454E-02 5.89619E-02 7.60048E-02 9.18782E-02
1.03677E-01 1.08877E-01 -2.36784E-03 -2.23082E-03 -2.06479E-03 -1.86106E-03
-1.59334E-03 -1.25825E-03 -8.65193E-04 -4.40041E-04 -3.49091E-06 4.15233E-04
7.80971E-04 1.05700E-03 1.21791E-03 1.24918E-03 1.14240E-03 9.11142E-04
5.79221E-04 1.75583E-04 -2.42317E-04 -6.45235E-04 -1.01625E-03 -1.33831E-03
-1.59828E-03 -1.78929E-03 -1.90850E-03 -1.95382E-03 -1.91890E-03 -1.77110E-03
…
Thank you very much!
Best wishes!
Yours sincerely,
Leila
发件人: [email protected] [mailto:[email protected]] 代表 Weslley Souza
Patrocinio
发送时间: 2010年9月10日 19:53
收件人: [email protected]
主题: Re: [SIESTA-L] How to read charge density at a given position?
Hi, Leila.
You can use the Denchar (one of the Siesta utils) to generate the charge
density distribution. In the input file of you will define the region in the
space that you want to calculate the charge density and the number of
discretization points, so you can build your own XYZ grid and choose the points
that are important.
Good luck!
Yours,
Weslley.
--
Weslley Souza Patrocinio
Pesquisador
Departamento de Nanotecnologia
Centro de Pesquisas Avançadas Wernher von Braun
e-mail: [email protected]
skype: weslley.vonbraun
