The ABINIT Users Mailing List ( CLOSED )

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

Dear Szieberth,

Hello, good morning. (Hallo, Jo reggelt)

It would be a good idea to read our Netiquette:
http://www.abinit.org/community/?text=netiquette
and  also try to follow the spirit of our problem report :
http://www.abinit.org/community/?text=bug_report

Which kind of pseudopotentials were adopted ?
Your system has :
4*Mo, 8*P, 2*S, 40*C, 60*H, 3*Cu, 3*I

Hmm... it seems really complex. (It is hard to imagine
the structure without "xred" information...)
Before doing this calculation, you checked your pseudopotentials
with simpler systems ? (The pseudopotentials available at the WEB
site should be used at your own risk, as it says ...)

I am not sure "ecut 8" is sufficient. It may be more increased ?
(it really depends on pseudopotential type...)
And also, I am also not sure that Mo/Cu's semi-core states
should be valence states or not ...

If your system is really inorganic, you could start
with more coarse k-mesh, e.g., "kptrlen 20" (this is default) ...
It may save CPU time ... (then, you can try with finer k-point mesh ...)

Good luck (Gyerunk),
Masayoshi

On 2005/09/12, at 20:45, Szieberth Denes wrote:

> Dear abinit users,
> I try to get the energy/wavefunction of an inorganic, non-conducting 
> polymer chain which has a large unit cell. The geometry is from x-ray 
> diffraction. The input file is the following:
>
>
> ---
>
> optcell 0
> ionmov  0
>
> iscf=3
>
>
> acell 10.83640 15.79070 18.15710 angstrom
> angdeg 76.31300 76.56100 70.86500
>
> ntypat 7
> znucl  42 15 16 6 1 29 53
>
> natom 120
> typat 4*1
>       8*2
>       2*3
>       40*4
>       60*5
>       3*6
>       3*7
>
> xred
>
> (the coordinate list is quite long, if it is interesting I can include 
> that as well)
>
> ecut  8.0
>
> kptopt 1
>
> ngkpt 4 4 4
> nshiftk 1
>
> nstep 100
> toldfe 1.0d-6
>
>
> diemac 8.0
>
> prtgeo 1
> prtden 1
>
> ---
>
> the scf cycles are not converging with iscf=5 either. I have also 
> tried to change the diemac parameter to 2 and 4 without success.
>
> What other parameters are available to experiment with in case of 
> insulators? What other data should I send to the list in order to make 
> my problem more clear?
>
> cheers,
>
> Denes