<div dir="ltr">Dear prof. Blaha,<div><br></div><div style>Thank you for your reply. Now it is essay for me to understand the input file.</div><div style><br></div><div style>I have used the value of theta as 0-pi and phi as 0-2pi. I also used the different values of ntheta and nphi as 40 and 60 (in two separate run ).</div>
<div style><br></div><div style>The calculated charge transfer is as follows:</div><div style><br></div><div style>for Gd: Z=66.0 CHARGE: 65.06579522 0.93420478</div><div style>for Al Z=13.0 CHARGE: 13.46671803 -0.46671803 </div>
<div style><br></div><div style>The results shows that the 0.934 electrons from Gd are transferred to 2 Al atoms (0.467 on each atom).</div><div style><br></div><div style>Now the charge is converge. Please suggest, these results are alright or not?</div>
<div style><br></div><div style>for the different values of ntheta and nphi (40 and 60), no significant change in charge transfer is observed.</div><div style><br></div><div style>thanks in advance.</div><div style><br></div>
<div style><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jun 27, 2013 at 1:10 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Are you sure that the that and phi meshes are ok ??<div class="im"><br>
<br>
> 20 0.0 1.5707963267949<br>
> 20 0.7853980 2.35619<br>
<br></div>
In particular phi looks very special (can be ok for a certain site-symmetry), but is dangerous, if you do not understand the meaning.<br>
<br>
Without symmetry, theta should run from 0-pi and phi from 0-2pi<br>
<br>
If you have eg. a mirror-plane normal to z at the corresponding atomic site (check outputs) you can restrict theta to pi/2. Note, this can be different for different atoms in your cell.<br>
<br>
In addition, check the "20". It might be too low, but should not lead to such large errors.<br>
<br>
Make sure your density is well converged (RKmax). Otherwise discontinuities at RMT could produce wrong integration basins.<br>
<br>
And finally: in rare cases, non-nuclear maxima could occur, so that some charge is in a "basin" ("atomic region") where no atom is located...<div class="im"><br>
<br>
On 06/27/2013 08:49 AM, alpa dashora wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Wien2k users,<br>
<br>
I am trying to analyse charge transfer in DyAl2. I ran the AIM program,<br>
the case.inaim and case.outputaim are as follows:<br>
<br></div>
*case1:*<br>
_case.inaim_<div class="im"><br>
<br>
SURF<br>
1<br>
20 0.0 1.5707963267949<br>
20 0.7853980 2.35619<br>
0.07 0.8 4<br>
1.65 0.1<br>
3 3 3<br>
IRHO<br>
WEIT<br>
30<br>
END<br>
<br></div>
_Case.outputaim_<div class="im"><br>
<br>
RHOINTE (Quadrature) 0.3870539 : VOLUME 123.720711<br>
<br>
RHTOT for IND-ATOM 1 Z=66.0 CHARGE: 65.01531973 0.98468027<br>
<br>
it shows charge transfer of 0.98468027 e-<br>
<br></div>
*in case 2:*<div class="im"><br>
in case.inaim, in 2nd line I replaced 1 by 3 (for Al)<br>
<br></div>
_case.outputaim_<div class="im"><br>
<br>
RHOINTE (Quadrature) 1.05493994 : VOLUME 109.659051<br>
<br>
RHTOT for IND-ATOM 3 Z=13.0 CHARGE: 13.08344247 -0.08344247<br>
<br>
<br>
The results shows that the charge transfer is from Dy to Al. The the<br>
total charge transfer is not zero.<br>
<br>
Is these results are correct or not?<br>
<br>
Kindly help me to understand these results. Structure file is also<br>
enclosed herewith.<br>
<br>
With regards,<br>
<br>
<br>
--<br>
Alpa Dashora<br>
<br>
<br></div>
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</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Alpa Dashora
</div>