The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,
It's not clear for me is your optimisation failing or do you have
problem with self consistency ?
In the later case, please
have a look at :
http://www.abinit.org/Infos_v5.5/input_variables/vargs.html#iprcel
and
http://www.abinit.org/Infos_v5.5/input_variables/vargs.html#nline
If scf cycles  keep not converging please send also the relevant part
of the output.

regards

PMA

On Thu, Apr 24, 2008 at 1:33 PM,  <pratik_8mar@yahoo.com> wrote:
> Dear abinit users
>          i am trying to optimize the cluster of cd4S6. As a starting point i
>  took interatomic distance and interbond angle as that of bulk structure. i 
> have
>  taken K.E cut off about 70 Ry. and box dimension 30 X 30 X 30 atomic 
> units. for
>  nstep equal to 200 also i am not able to reach convergance of force of the
>  order of 10E-5 even. here i am sending my input file. i have used
>  Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof pseudopotential. so 
> please
>  let me know where i might have made mistake that is not letting it 
> converge .
>
>   acell 30 30 30
>   rprim  1 0 0 0 1 0 0 0 1
>   ntypat 2
>   znucl 16 48
>   typat  2 6*1 3*2
>  xangst
>  1.4542761005 1.4542820399 1.4542761005
>  2.9065216564 2.9065292660 -0.0020529726
>  2.9065216564 2.9065292660 5.8188963462
>  2.9065256163 -0.0020411016 2.9065253141
>  2.9065256163 5.8189082172 2.9065253141
>  -0.0020532748 2.9065295676 2.9065216564
>  5.8188960440 2.9065295676 2.9065216564
>  4.3607977564 4.3608113059 1.4522231278
>  4.3608017167 1.4522409389 4.3608014140
>  1.4522228257 4.3608116081 4.3607977564
>
>  natom 10
>   diemac 12
>  toldff 5.0d-4
>  ionmov 7
>   ecut  900 ev
>   iscf 7
>  nstep 100
>  ixc 11
>  kptopt 0
>  nkpt 1
>  kpt 0 0 0
>  ntime 5
>  nsym 1
>  chkprim 0
>



-- 
Pierre-Matthieu Anglade