The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Ni hao,

From the attached log message,
I think that your initial geometry has too high symmetry :
P-4 m 2 (#115); Bravais tP (primitive tetrag.)
(when nsym is zero (default), the symmetry is automatically analyzed
 and the parameters for the symmetry are automatically set.
 http://www.abinit.org/Infos_v4.5/varbas.html#nsym )

So, you might want to set "nsym 1", and let us see...
In addition, it might be a good idea to have a lower geometry
by disturbing the atoms a bit (at random). ... Keep "Trial and errors."

Good luck,
Masayoshi

On 2005/03/15, at 20:00, lfe11@yahoo.com.tw wrote:

> Dear all:
> I used the input variable "ionmov 9" to perform a structure
> optimization calculation of Ag8-cluster.But when the job finished  
> dataset1 ,there was an error to stop the job(show below).I have no  
> idea how to correct my input file,someone can help me? Thanks
> for your help.
>
> ----------------------------------------------------------------------- 
> --------
> Error:
>
> symatm : ERROR -
>   Largest error (above) is so large that either input  atomic
> coordinates (xred)
>   are wrong or space group symmetry data is wrong.
>   Action : correct your input file.
>
> Input file:
>
> #Ag Cluster optimization via simulated annealing
>
> ndtset 6
>
> localrdwf 1
> tsmear 0.04
> occopt 4
> ionmov 9
> iscf 5
> ntime 100
> dtion 100
> nline 10
>
> friction 0.001
> mdwall 3.0
> delayperm 200000
> signperm 1
>
> mditemp1 3000
> mdftemp1 2500
> tolvrs1 1.0d-2
>
> mditemp2 2500
> mdftemp2 2000
> getxcart2 -1
> getvel2 -1
> tolvrs2 1.0d-2
>
> mditemp3 2000
> mdftemp3 1500
> getxcart3 -1
> getvel3 -1
> tolvrs3 1.0d-2
>
> mditemp4 1500
> mdftemp4 1000
> getxcart4 -1
> getvel4 -1
> tolvrs4 1.0d-2
>
> mditemp5 1000
> mdftemp5 500
> getxcart5 -1
> getvel5 -1
> tolvrs5 1.0d-2
>
> mditemp6 500
> mdftemp6 0
> getxcart6 -1
> getvel6 -1
> tolvrs6 1.0d-2
>
> kpt 0 0 0
> nkpt 1
> acell 3*10.0
> rprim 1.0 0.0 0.0
>       0.0 1.0 0.0
>       0.0 0.0 1.0
> natom 8
> typat 8*1
> nband 50
> ntypat 1
> znucl 47
> xcart 5.000000000   4.301809057   7.177053398
> 7.177053398   5.698190943   5.000000000
> 5.000000000   7.643092678   6.677619295
> 2.822946602   5.698190943   5.000000000
> 5.000000000   7.643092679   3.322380705
> 3.322380705   2.356907321   5.000000000
> 5.000000000   4.301809057   2.822946602
> 6.677619295   2.356907322   5.000000000
>
> ecut 8.0
> nstep 50