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["Shtogun, Yaroslav" <yshtogun@cas.usf.edu>]

Thank you.
 It works.

________________________________

From: Anglade Pierre-Matthieu [mailto:anglade@gmail.com]
Sent: Thu 3/30/2006 9:27 AM
To: forum@abinit.org
Subject: Re: [abinit-forum] ERROR in typat?



1 ) you'd better use
typat 84*1

2 ) for large cells  it is generaly useful to give a little increase
to the number of cycle and line minimisation of the CG.

On 3/30/06, yshtogun@cas.usf.edu <yshtogun@cas.usf.edu> wrote:
> Dear Abinit users
>
>    I tried to calculate super cell (84 atoms) but in the beginning I got 
> ERROR:
>
>   instrng : ERROR -
>   It is observed in the input file, line number  18,
>  that more than 132 columns are used.
>  This is not allowed. Change this line of your input file.
>
>  leave_new : decision taken to exit ...
>
> In my input file:
>  #Definition of the atoms
> natom 84          # There are 84 atoms
> (line number 18)typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
>
> also I used for super cell
> chkprim 0.
>
> Can somebody explain what is wrong with typat? For me it seems right. Is 
> there limit for number of atoms in supercell?
>
>         The second question: in my log file I got WARING after first few 
> steps:
>
> scfcge: WARNING -
>   Potential-based CG line minimization has trouble to converge.
>   The algorithm is restarted with more secure parameters.
>  scfcge: actual     4-0-3   1.6984E+00 -1.590761521261E+02  2.1750E+02
>  scfcge: predict           -2.1910E-01 restart the algorithm
>  scfcge:
>  scfcge: start      4-1-0   0.0000E+00 -1.590761521261E+02  2.1750E+02
>
> For this groung state calculation I used :
>
> #Definition of the planewave basis set
> ecut  20.0
> #Exchange-correlation functional
> ixc 7
> #Definition of the k-point grid
> kptopt 1
> ngkpt 1 1 4
> ../../psps/06-C.LDA.fhi
>
>    What does it mean? Is it something wrong with ixc or with my potential 
> file?
>
>   Thanks in advance
>  Yaroslav
>


--
Pierre-Matthieu Anglade

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