[Wien] Change 1 atom in 2*2*2 hafnia supercell

[Gavin Abo]

> Thought of using "structeditor" (got to know from wien2k manual), 
> terminal returns "command not found".

In the terminal, do you see something like this:

username at computername:~/wiendata/TiC$ structeditor
structeditor: command not found

To use structeditor, see section "9.28.1 Execution' on page 213 of the 
WIEN2k usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] 
and do similarly something like:

username at computername:~/wiendata/TiC$ octave
GNU Octave, version 3.8.1
...
octave:1> s=loadstruct("TiC.struct");
octave:2> showstruct(s);

> What is the significance of input for "optional shift of all atoms by 
> same amount" during supercell formation. What will happen if it is 
> kept 0 (Zero).

Shifts typically seem to be kept at 0, such that the atomic positions 
are not moved by the value(s) entered.  It can be helpful in removing 
the "STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL" error:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06087.html

> I also request you to share some articles (or their hyperlinks)  on 
> importance of lattice type (P, F, B) for supercell.

The slide 5 in PB-getting_started3.pdf at the "Forces, structure 
optimization, supercells, surfaces, phonons" link might help, which is 
on the webpage:

http://susi.theochem.tuwien.ac.at/onlineworkshop/