The ABINIT Users Mailing List ( CLOSED )

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

Dear Chol-Jun,

If you like to attach the output files, 
you might want to gzip them (or edit them). 
Kindly see our Netiquette:
http://www.abinit.org/community/?text=netiquette

Well, about your difficulties on PZT:
I believe that your pseudos of Zr/Ti (and Pb)
should be tested for simpler cases (i.e. bulk,
not the Zr-Ti mixed crystal). It seems that
your Zr/Ti pseudos lack semi-core s/p states,
which may lead to unphysical results (e.g.
wrong lattice constants). You might want to
check the nice memo prepared by Dr. Doug Allan:
in v.5.2.x: ~ABINIT/doc/psp_infos/psp1_data.txt
or, 
in v.4.6.x: ~ABINIT/Infos/psp_infos/psp1.data
Pb may also need such a care about its semicore...

In passing, if we include such semicore-states
of Ti/Zr/Pb as valence, we will need higher ecut.
(oxygen Troullier-Martins PP will need 30 hartree or so.
 They say, Optimized PP (produced by "OPIUM" package) 
 may reduce the ecut to somewhat degree ...)

You might want to have literature survey on
Google/Google scholar etc; it will help to write
good introduction/reference-citation 
for your (eventually-coming) papers. ;-)
(e.g. keywords: PbTiO3 (and/or PbZrO3), DFT, 
 pseudopotential*, ... and blah-blah-blah...)
Once you have nice calculations on PbTiO3/PbZrO3,
you can proceed with alchemical calculation. 

Good luck,
Masayoshi