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[David Waroquiers <david.waroquiers@uclouvain.be>]

Hello,

The problem is in your input file :
the typat variable should be : typat 1 2 3

David

----- Message d'origine -----
De: Rob <spamrefuse@yahoo.com>
Date: Mardi, 9 Juin 2009, 10:14
Objet: [abinit-forum] Is the GEO file output wrong?
À: abinit <forum@abinit.org>

> 
> 
> Hi,
> 
> I tried to simulate a TaON crystal, by putting in the three 
> atoms in
> the input file. I make GEO output files, which only lists three 
> Ta atoms:
> 
> ----------------------------------------------
> [...snip...]
>  Atom list        
> Reduced coordinates          Cartesian coordinates (bohr)
>    Ta(1)      
> 0.29197   0.04477   
> 0.21486       2.38073   
> 0.42442   2.06741
>    Ta(2)      
> 0.06620   0.32730   
> 0.34430       0.05820   
> 3.10282   3.31290
>    Ta(3)      
> 0.44470   0.75570   
> 0.48080       3.37592   
> 7.16406   4.62633
> 
>  XMOL data : natom, followed by cartesian coordinates in Angstrom
> 
>    3
> 
>    Ta   1.25983   
> 0.22459   1.09403
>    Ta   0.03080   
> 1.64194   1.75311
>    Ta   1.78646   
> 3.79106   2.44815
> [...snip...]
> ----------------------------------------------------
> 
> 
> Is this a bug in the GEO output file? This is version 
> 5.7.3  of ABINIT.
> I have the following input files:
> 
> # TaON.in:
> prtgeo 1
> acell 4.94941 5.01662 5.16430 angstrom
> angdeg 90 99.6107 90 # alpha, beta, gamma angles
> ntypat 3          # 
> There is only three types of atom: Ta - O - N
> znucl 73 8 7    # Ta, O, and N.
>                          
> natom 
> 3           # 
> There are three atoms in the unit cell
> typat 1 1 1       # One of each 
> type as specified in znucl
> 
> # This keyword indicates that the location of the atoms will follow
> xred              # one triplet of numbers for each atom
>  0.29197 0.04477 0.21486  # Relative coordinates of 
> atom 1
>  0.0662  0.3273  0.3443   # Relative 
> coordinates of atom 2
>  0.4447  0.7557  0.4808   # Relative 
> coordinates of atom 3
> 
> ecut 200 eV       # Maximal plane-
> wave kinetic energy cut-off
> 
> nkpt 15
> ngkpt 3 3 3
> 
> nstep 25          # 
> Maximal number of SCF cycles
> toldfe 1.0d-6
> diemac 2.0
> 
> 
> # TaON.files:
> TaON.in
> TaON.out
> TaONi
> TaONo
> TaONx
> 73-Ta.GGA.fhi
> 08-O.GGA.fhi
> 07-N.GGA.fhi
> 
> 
> Thank you,
> Rob.
> 
> 
>