[CP2K-user] [CP2K:11773] Re: missing atoms in cell after REORDER

[Travis]

Hi,

VESTA reports the total number of atoms including the atoms drawn outside 
the box. It is the wrong number. Edit -> Bonds -> Under boundary mode click 
- 'Do not search atoms beyond boundary'. This gives 340 atoms with a number 
of partial occupancy sites. Your calculation otherwise ran as expected.

-T


On Saturday, June 22, 2019 at 6:19:55 AM UTC-3, Mozhdeh wrote:
>
> Dear experts
>
> I did what Travis said, but again the same problem occurred! there are 
> exactly 700 atoms in the cif file but clearly there are 328 atoms in the 
> out-put file. would any one can find out where does the problem originate?
> TIA
> Mozhdeh
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190624/9e09d3f3/attachment.htm>