The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Henry Chen,

The scattering of results that you see might be due to the abrupt
change of the number of plane waves with the cell size at constant ecut.
To avoid that problem, simply use some smearing of your cut-off energy,
i.e. set ecutsm to 0.5 or 1 Ha ...
Hoping it works ...
Xavier

On 07 Nov 2005, at 10:36, lfe11@yahoo.com.tw wrote:

> Dear all:
>
>     I tried to find the convergence in acell for ag cluster,such as  
> ag6
> cluster.I explored acell starting from 3*12 to 3*30, by step of  
> 3*1.The
> result of total energy is showed below,I can't see the convergence in
> etotal.My input file is showed below,how should I modify the input  
> file?
> or how to find the convergence in acell for cluster?
> Thanks for your help.
>                                                    Henry Chen
>
>
> ====================================================================== 
> =========
> acell    etotal(Ha)
> 12       -1.9063541784E+02
> 13       -1.9324309873E+02
> 14       -1.9350353400E+02
> 15       -1.9467886679E+02
> 16       -1.9320046997E+02
> 17       -1.9401162363E+02
> 18       -1.9381733810E+02
> 19       -1.9362304490E+02
> 20       -1.9377661578E+02
> 21       -1.9322141332E+02
> 22       -1.9350393553E+02
> 23       -1.9365833787E+02
> 24       -1.9346355674E+02
> 25       -1.9345814041E+02
> 26       -1.9337646173E+02
> 27       -1.9341688529E+02
> 28       -1.9343740247E+02
> 29       -1.9322697439E+02
> 30       -1.9328794846E+02
> ====================================================================== 
> =========
> ### Ag cluster system : optimization of the lattice parameter
>
> occopt 4
> tsmear 0.04
> localrdwf 1
>
> ndtset 19
> acell: 3*12.0
> acell+ 3*1.0
> rprim 1.0  0.0  0.0
>       0.0  1.0  0.0
>       0.0  0.0  1.0
> kpt 3*0.00
> nkpt 1
>
> ecut 10.0
> nstep 100
> toldfe 1.0d-6
>
> natom 6
> nband 80
> ntypat 1
> typat 6*1
> xcart 7.500 12.837 7.50
>       4.960 8.4339 7.50
>       10.04 8.4339 7.50
>       2.646 4.1633 7.50
>       7.500 4.2956 7.50
>       12.36 4.1633 7.50
> znucl 47