The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Hi folk,

I am afraid that I had a misleading post. My apologies.
I should have took enough time to include the following message...

I took a look again and noticed one thing, first.
Due to the lack of information about Pseudopotentials
and the "error" log (i.e. what seems wrong ? and how ?
just job stop ? or results seem unphysical (ghost bands ?) or ... ?!),
I had to assume something, but here it goes.

Mr/Ms "berdinc@cu.edu.tr" set "ecut  20" and "nband2 16".
It suggests that Ba pseudopotential (PP) has two valence
electrons, Ti PP  4 valence, and O PP 6 valence.... ?
(2+4+6*3)/2 = 12 bands, so I guess that he/she set "nband2 16".

So I am curious which kind of pseudopotential was adopted...
(please check our documents in the ABINIT tar.gz,
 ~ABINIT/Infos/Psp_infos.) Even if your Ba/Ti PPs have
non-linear core-correction term, they may not work for BaTiO3.

Practically, Ba/Ti should include shallow core s/p states,
so Ba PP should have 12 valence electrons and Ti PP should have
10 valence electrons for physically meaningful results.
The valence bands :  (12+10+6*3)=20 bands.
Thus "nbands2"should be equal to "20 + the number of
conduction bands he/she want to include), much larger than 12.

Please read the helpful note "~ABINIT/Psp_infos/psp1.data" thanks to 
Doug.

In passing, I prefer "tolvrs" to "toldfe". ;-)

Thus please let me reiterate again, please follow the spirit of our 
Netiquette.

Good luck,
Masayoshi

On 2006/01/26, at 10:55, Masayoshi Mikami wrote:

> Hi, I have just took a glance, but what is "kptopt2 -1" ?
> http://www.abinit.org/Infos_v4.6/varbas.html#kptopt
>
> If you still have some troubles, please be back with
> error log, by following our "Netiquette" spirit.
> http://www.abinit.org/community/?text=netiquette
> http://www.abinit.org/community/?text=bug_report
> Thanks.
>
> Good luck,
> Masayoshi
>
> On 2006/01/22, at 18:25, berdinc@cu.edu.tr wrote:
>
> > Dear Users
> >
> > I  investigate the electronic band structure of cubic BaTiO3, but I 
> > do not
> > obtain the electronic band structure of BaTiO3. "input variable" 
> > entered the
> > electronic band structure of BaTiO3 are given as following. Thank you
> >
> >
> > # Cubic BaTiO3: the ectronic band structure
> >
> > ndtset 2
> > kptopt1 1
> > nshiftk1 4
> > shiftk1  0.5  0.5  0.5
> >          0.5  0.0  0.0
> >          0.0  0.5  0.0
> >          0.0  0.0  0.5
> > ngkpt1  4 4 4
> > prtden1  1
> > toldfe1  1.0d-6
> > prteig2 1
> > iscf2    -2
> > getden2  -1
> > kptopt2  -1
> > nband2   16
> > ndivk2   20
> > kptbounds2  0.0  0.0  0.0 # Gama Point
> >             0.0  0.5  0.0 # X point
> > tolwfr2  1.0d-12
> > enunit2  1
> > acell  7.54 7.54 7.54
> > rprim  1.0  0.0  0.0
> >        0.0  1.0  0.0
> >        0.0  0.0  1.0
> >
> > ntypat 3
> > znucl 56 22 8
> > natom 5
> > typat 1 2 3 3 3
> > xred  0.0  0.0  0.0
> >       1/2  1/2  1/2
> >       0.0  1/2  1/2
> >       1/2  0.0  1/2
> >       1/2  1/2  0.0
> > ecut  20.0
> > nstep 30