The ABINIT Users Mailing List ( CLOSED )

[m_mikami@hf.rim.or.jp]

Dear Bagher,

First, kindly post e-mails ONLY to the forum ML.
(You would have more chances to get feedbacks. "Netiquette.")

You might want to search in the forum ML ?
For example, you could find the following.
http://www.abinit.org/wws/arc/forum/2007-08/msg00000.html

Following this, you can set some keywords about the geometry,
--------------------------------
# from http://database.iem.ac.ru/mincryst/s_carta.php?SPINEL+4476
spgroup 227
brvltt -1
acell 3*8.0898 angstrom
ntypat 3
natom 14
natrd 3
typat 1*1 1*2 1*3 
xred
 0.5000  0.5000  0.5000   # Mg
 0.1250  0.1250  0.1250   # Al
 0.2633  0.2633  0.2633   # O
--------------------------------
(The other important keywords should be filled...
 N.B. default rprim is 1 0 0 0 1 0 0 0 1)

ABINIT will find the primitive cell automatically
(thanks to brvltt -1), then the coordinates for 
the conventional cell will be converted into the ones
for the primitive cell.

You will get the output, then compare the coordinates 
with the ones in your original input. You will know
why ABINIT complained with your input...

Good continuation,
Masayoshi (I will be on vacation for a while)