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[Enrico Avenati <enrico.avenati@yahoo.com>]

Thank you   very much  it's excatly what you said!

I read about it in the keyword on the web  but i couldn't get it!

----- Original Message ----
From: Anglade Pierre-Matthieu <anglade@gmail.com>
To: forum@abinit.org
Sent: Friday, September 26, 2008 6:16:50 PM
Subject: Re: [abinit-forum] RELAXATION

Hi,

I think it may be related to a change of "rprim" in you input file.
Abinit Cell relaxation algorithm is pretty funny for that. It
imposes that all the vectors of rprim have a norm of 1...
Have a look in your output and please tell us if your problem is not
just linked to misreading of abinit output file ...
Usually you will see that you rprim have change from
rprim 0.5 ....
rprim 0.7xx ....
You have to interpret your acell accordingly. And it will account for
the very large discrepancies with respect to experiment you are
witnessing.


regards

PMA

On Fri, Sep 26, 2008 at 6:10 PM, Enrico <enrico.avenati@yahoo.com> wrote:
> Hi,
> i've done some relaxation on ( optcell=2 Volume and atomic position) Ni FCC.
> And i got very big difference in lattice parameter; in lDA 48% of the original
> value!
> In GGA 40,3%.
>
> I did some other FCC like La FCC and LaNi2 in LDA and again i noticed this huge
> variation!
>
> Instead using ALWAYS THE SAME OPTIMIZATION parameters I did LaNi5 ( in LDA) and
> i got only 3,1% on a and 3,3% on c, which is more what LDA should do.
>
> My PSEUDO in LDA are HGH WITHOUT SEMICORE only 10 electroins.
>
> I've just noticed the same variation in GGA with ixc=11 on Ni using
> 28-Ni.GGA.fhi pseudo.
>
> Could tell me where i'm wrong?
>
> Tahnk you
>                    ENRICO
>
> here follows the INPUT FOR Ni, I use to copy and paste the Relax part of the
> input.
>
> #UNIT CELL Ni
>
> acell 3*3.5232 Angstr
> rprim  0.0  0.5  0.5  # FCC Real space PRIMitive translations
>      0.5  0.0  0.5
>      0.5  0.5  0.0
> ntypat 1
> znucl  28
> natom  1  # atom per cell
> typat  1
> xred
> 0.0 0.0 0.0
>
> #GEOM OPTIMISATION
> optcell 2  # optimisation of volume & ...
> ionmov  3  # conduct structural optimization using the
> Broyden-Fletcher-Goldfarb-Shanno minimization (BFGS),
>            #  modified to take into account the total energy as well as the
> gradients (as in usual BFGS)
> ntime  30
> dilatmx 1.09  # the maximal permitted scaling of the lattice parameters when
> the cell shape and dimension is varied
> ecutsm  0.5    # Using a non-zero ecutsm, the total energy curves as a function
> of ecut, or acell,
>                can be smoothed, keeping consistency with the stress
>
> #RECIPROCAL SPACE INTEGRETION
> kptopt 1
> nshiftk 4            # shiftk=4 particular efficient for FCC
> shiftk 0.5 0.5 0.5
>      0.5 0.0 0.0
>      0.0 0.5 0.0
>      0.0 0.0 0.5
> ngkpt 8 8 8
> nband 19
> tsmear 0.02
> occopt 4
>
> #PLANE WAVES
> ecut 140
>
> #SCF PROCEDURE
> nstep 150
> ixc 1
> toldfe 1.0d-7
>



--
Pierre-Matthieu Anglade