The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Dear Kazuo Tsumutaya,

I'm not sure I understand what your problem is, but here goes.

In any case you need to have abinit and aim compiled on the same platform. 
Your density files are unformatted, and you need the core density files 
which are available on the web site for the elements you consider.
http://www.abinit.org/ABINIT/Psps/FC_DEN/fcden.html These are made with TM 
pseudopotentials (fhi98PP) but should be more or less ok for other 
pseudopotentials which have the same valence configuration (Never cite me 
on that! Make your own core files if you want to be sure).

My example input files for CaF2 are attached. You do one atom at a time, 
and run aim with the files file which is also attached.

It takes a while to run, but generates several outputs which specify the 
surface of critical points, the atom volumes and charges etc...

In the future, you should send your questions directly to the forum. As 
you said yourself few people have used aim, and explanations are probably 
beneficial to many others. AIM was written by Fabio Finocchi and Petr 
Casek. They have already answered a number of emails on the forum 
regarding aim (check the archive http://www.abinit.org/wws)

Matthieu


On Sat, 4 Sep 2004, Tsumuraya Kazuo wrote:

> Dear Professor Matthieu Verstraete,
>
>   I am going to caluculate Bader charges using AIM code using the
> charges densities which my ab initio code outputs.  However the input
> file of the AIM is unformatted type and I was not able to setup the
> input files. I have no idea to solve this.
>
>   I have just found your mail address in paper PRB 68,195123(2003)
> written with Gonze through SPIN search.  It is only the paper
> that has used AIM in the planewave calculations, although we used
> it with defferent point of view (PRB 64, 155403 (2001)).
>
>   Thus I have a question to you. How should I use the AIM to
> input of our output file? Or, How can I use the AIM in this
> situation. I am not yet succeeded in compiling the ABINIT or
> AIM source with Intel fortran compiler 7.1.
>
>   If you used the AIM through ABINIT output in your paper, then
> please let me know the developer's name and e-mail address of the
> AIM in ABINIT.
>
>
> Yours sincerely,
>
> Kazuo Tsumutaya
>
> ---
> From: Tsumuraya, Lab  ＨΨ＝ＥΨ
> Department of Mechanical Science
> and System Engineering (MESSE),
> Meiji University, Kawasaki 214-8571 JAPAN

--
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52crit 2 
gpsurf 1
irho 1
ivol 1
surf 1

atom 1    # number of atom being investigated
#atom 2

phimin 0.0
phimax 6.283185307 #2pi
nphi 48
thetamin 0.0
thetamax 3.141592654 #pi
ntheta 32

lgrad 1.0d-5 # CP criterion
lstep2 1.0d-5 # CP criterion

dpclim 1.0d-2  # differentiate 2 close CPs

maxatd 10.0  # max dist to atom

maxcpd 5.0 # max dist to CP

  aim_CaF2.in
  outCaF2_DS1_DEN_exptacell_decci
  aim_CaF2
  20-Ca.8.fc
  09-F.8.fc