The ABINIT Users Mailing List ( CLOSED )

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

Good morning ("Gunaydm" in Turkish),

For technically, increase much more nband, try and see...
Then ... For the reproduction of the experimental structural data
of the Fe bcc, GGA (with spin polarization) should be needed.
For example, (I just picked up from the PROLA archive by "Keyword 
Search")
- T. C. Leung, C. T. Chan, and B. N. Harmon, Phys. Rev. B 44, 2923–2927 
(1991)
- Jun–Hyung Cho and Matthias Scheffler, Phys. Rev. B 53, 10685–10689 
(1996)
From the latter paper, it is claimed that non-linear core-correction
for the Fe pseudopotential is so important.

(to forum subscribers, any other references or updated reviews ?
 This might be a good example for a tutorial or a FAQ or something ...)

Good continuation,
Masayoshi

On 2005/01/27, at 2:51, e120231@metu.edu.tr wrote:

> Hello,
>
> I am a new user of abinit.While I was working on bcc iron, I 
> experience some difficulties. The results did not converge to an 
> acceptable value ( on the basis of acell).
>
> My input file is below
>
>
> getwfk -1
> nsppol 2
> nband 6
> nline 6
>
> occopt 4
> tsmear  0.04
>
> kptopt 1
> ngkpt  14 14 14
>
> acell 3*6.0
> rprim   -0.5  0.5  0.5
>          0.5  -0.5  0.5
>          0.5  0.5  -0.5
>
> optcell 2
> ionmov 3
> dilatmx 1.5
> ecutsm 0.5
>
> ntypat 1
> znucl 26
>
> natom 1
> typat 1
> xred
>    0.0  0.0  0.0
>
> ixc 1
> iscf 3
>
> ecut 20.0
> ntime  40
> nstep 40
> toldfe 1.0d-6
>
> I have tried to change "iscf" (3 & 5)
>                        "nband" (4 & 6)
>                        "ionmov" (2 & 3) but no improvement was seen.
> What am I missing ? I will be very glad if anyone informs me. Thank 
> you.