[Wien] Bader analysis

[Oleg Rubel]

Dear Hefei,

you can check the "Born effective charge", which is defined as a change in polarization as a result of a small displacement of individual atoms. If this is what you would like to calculate, please check the following tutorial: https://github.com/spichardo/BerryPI/tree/master/tutorials/tutorial2

Thank you
Oleg

-- 
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: orubel at lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/

>>> On 2/11/2013 at 12:13 PM, in message
<CAHJQQ_-ENTh34kEGJomg693ke7b8cqS0wg1Zq-SsVbusKhBw1w at mail.gmail.com>, Hefei Hu
<huhefei at gmail.com> wrote:
> Dear Wien2k users,
> 
> I am using aim to analyze charges of atoms in unit cell. The system I
> am looking at is FeTe with formal charge 2+ for Fe and 2- for Te. The
> keyword in case.inaim I used is Surf, and below is the last several
> lines of output file case.outputaim for Fe.
> 
> Error analysis, values in degrees
> RMS Angular Error          3.23050888 Sum of moduli     0.383514
> Gradient weighted Error    0.14598727 Rho weighted      0.153686
> Estimated Charge Error     0.00056477 Electrons (only a rough estimate!)
> 
> Integrated interstial charges:
> :RHO from Cubic Spline    1.72204544
> :RHO from Parabolic       1.72204461
> :RHOINTE (Quadrature)     1.72204615 :VOLUME    92.472093
> 
> :PARABOLIC  for IND-ATOM   1  Z= 26.0  CHARGE:  25.88405837   0.11594163
> :CUBESPLINE for IND-ATOM   1  Z= 26.0  CHARGE:  25.88405920   0.11594080
> :RHOTOT     for IND-ATOM   1  Z= 26.0  CHARGE:  25.88405992   0.11594008
>  total cputime:   1586.22000000000       Wall    1613.10326910019
> 
> Does this result mean that the charge of Fe is 0.12? That is far from
> 2+. How do I deal with interstitial charges of 1.72? I saw an old
> message in the maillist stated that there should be no interstitial
> charge in aim analysis. I am new to this aim, so any suggests are
> welcome. Thanks in advance!
> 
> Best,
> Hefei
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