The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

Dear Chun Li,

Regarding your post: 
http://www.abinit.org/wws/arc/forum/2005-11/msg00006.html

I also notice the same bug in *_GEO files when alchemical computation is 
perfomed. But you can confirm your compuation is really alchemically 
performed by looking in your *.out/*.log file.
For the time being, you can correct the computed *_GEO files manually with 
the information in *.out/*.log. It should not be so difficult.

In passing, your alchemical mixing will NOT ALWAYS produce 
physically-meaningful results, because your mixing is for heterovalent mixing 
(O(2-)/F(1-), Cu(+)/Zn(2+))). You should confirm the result by perfoming 
non-alchemical, standard computation (e.g. supercell with assumption of Cu/F 
distribution). If your results could appear promising, you would be welcome 
to come back here to let us know. ;-) I will like to report such an example 
(not about your system) if/when it is accepted for publication. (a part of my 
works is now submitted...) In my case, I had performed the both computations, 
i.e., alchemical and non-alchemical one to produce bands/DOS; they appear so 
close, incidentally (fortunately). I wish I could disclose later (not for 
now) by registering the information at the ABINIT bibliographical database 
page
(http://www.abinit.org/community/?text=bib).

Regards,
Masayoshi