When reading Gaussian cube files

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Mar 20, 2014, 3:04:15 AM3/20/14
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Dear all,

I'm dealing with latest 3.1.8 version of VESTA for MAC OSX.
I have cube file generated with FHI-aims code.

The question are..

Question 1.
In the change log of VESTA release section, it is mentioned that "When reading Gaussian cube files, do not apply periodic boundary condition to structural models any more."
What the above sentence mean? Should I modify original cube data file?
As I know, The cube file format is as follows,

http://paulbourke.net/dataformats/cube/
CPMD CUBE FILE.
 OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
    3    0.000000    0.000000    0.000000     : origin
   40    0.283459    0.000000    0.000000    : lattice vector a1 
   40    0.000000    0.283459    0.000000    : lattice vector a2
   40    0.000000    0.000000    0.283459    : lattice vector a3
    8    0.000000    5.570575    5.669178    5.593517     : atom coord
    1    0.000000    5.562867    5.669178    7.428055     : atom coord  
    1    0.000000    7.340606    5.669178    5.111259     : atom coord
 -0.25568E-04  0.59213E-05  0.81068E-05  0.10868E-04  0.11313E-04  0.35999E-05    : chg density
      :             :             :           :            :            :
      :             :             :           :            :            :
      :             :             :           :            :            :


Question 2.

First few lines of my cube file is as follows,

 CUBE FILE written by FHI-AIMS
 *****************************
  176  -12.577462  -13.851717  -37.729728
  153    0.189868    0.000000    0.000000
  148   -0.024375    0.188459    0.000000
  400    0.000000    0.000000    0.189121
   14    0.000000    3.596922    0.841973   29.753598
   14    0.000000   10.893215    0.386135   29.052518
..
..
..
..

When I extend the boundary (with Command+Shift+B key) with x(max)=2, y(max)=2,
the charge density is properly extended but the atoms are not modified acordingly, I mean, charge density is 2x2 periodicity but 1x1 atomic data is still preserved (not changed).
I remember older VESTA version did not show this kind of problems, what is changed?
Could you send me stable version? (not 2.xx version..)

Sincerely,
Hyun-Jung Kim.


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