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.