New publication using AkaiKKR

Posted on : July 27, 2016 (Wed) 16:02:05

by Hitoshi GOMI

Dear all,

I am pleased to inform you that our new article has been published in EPSL, which calculated the band structure and the electrical resistivity of hexagonal close-packed (hcp) Fe-Si and Fe-Ni alloys by using the AkaiKKR package.

Electrical resistivity of substitutionally disordered hcp Fe-Si and Fe-Ni alloys: Chemically-induced resistivity saturation in the Earth's core
Hitoshi Gomi, Kei Hirose, Hisazumi Akai, Yigwei Fei
Earth and Planetary Science Letters (2016), pp. 51-61 doi:10.1016/j.epsl.2016.07.011

Follwoing link provides free access to the article until September 14, 2016.
ttp://authors.elsevier.com/a/1TRPp,Ig45Zhg

Regards,
Hitoshi GOMI

[Re:06] New publication using AkaiKKR

Posted on : May 17, 2017 (Wed) 00:12:23

by Hitoshi GOMI

Hello fara,

...Oh! I am sorry.

"-sensei" is a Japanese honorific term, so that "Akai-sensei" indicates professor Hisazumi Akai, who is a developer of the AkaiKKR package.

Hitoshi GOMI

[Re:05] New publication using AkaiKKR

Posted on : May 16, 2017 (Tue) 22:17:26

by fara

Hi Hitoshi,

Thank you so much for the prompt reply. Would you mind to share the Kubo-Greenwood equation codes for the resistivity calculation. I really would like to have this as a result of Akai-KKR, and your works will be cited mainly.
One more thing is that I have searched for Akai-sensei to ask about the conductivity calculation, but I did not find out something related to it. Would you please help me with that?

I deeply appreciate your very kind help.

Thank you and best regards,
Fara

[Re:04] New publication using AkaiKKR

Posted on : May 16, 2017 (Tue) 17:09:52

by Hitoshi GOMI

Hello fara,

Thank you for interested in our study.

In this study, we used the Kubo-Greenwood equation to calculate the resistivity.
But it is not implemented in the open source version of AkaiKKR.
At this moment, the conductivity version of AkaiKKR is provided only as collaborative work to a few advanced users. If you interested please ask Akai-sensei.

The other plots (Fig. 3-6) can be calculated by the open source version.
See also the following thread.
http://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=169

Hitoshi GOMI

[Re:03] New publication using AkaiKKR

Posted on : May 16, 2017 (Tue) 07:11:36

by fara

Hi Hitoshi,

It is interesting to obtain electrical resistivity using Akai-KKR. Would you please explain how to obtain this plot from the output? I really like to get the same plot from my output.

Thank you and best regards,
Fara

[Re:02] New publication using AkaiKKR

Posted on : December 09, 2016 (Fri) 22:32:04

by Hitoshi GOMI

Hello Duc-Long,

Here shows a sample for the band structure of bcc Fe.

1) Run "go" calculation
2) Edit source/spmain.f (L758): iwrfmt=1
3) make
4) Run "spc" calculation
5) Plot the band structure by using gnuplot (spc program cannot be used anymore)

Regards,
Hitoshi GOMI



set pm3d map

set ylabel "Energy (Ry)"
set grid
set palette defined (0 "white", 1 "red")
set yrange [-0.7:0.2]
set xtics ("{/Symbol G}" 0.000000, "{H}" 0.596128, "{N}" 1.017654, "{P}" 1.315717, "{/Symbol G}" 1.831979, "{N}" 2.253505 )

splot "fe_up.spc" notitle

# set terminal pngcairo size 520,390
# set output "fe_up.png"
# rep
set terminal postscript enhanced color font "Arial"
set output "fe_up.eps"
rep



c----------------------Fe------------------------------------
spc data/fe
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 5.27 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 100 0.035
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 1 1 0.0 2
26 100
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 Fe
c
c------ The following types of inputs and their combination
c are also allowed.
c------ In those cases a, b, b mean primitive unit vectors
c and x, y, z mean conventionnal cell vectors along
c x, y, and z axses. Bare numbers indicate cartesian
c coordinate in the unit of lattice constant a.
c 1/2 1/2 1/2 Fe
c 0a 0b 0c Fe
c 0x 0y 0z Fe
c 1/2a 1/2b 1/2c Fe
c------------------------------------------------------------
c "end" means the end of input data
c "end" is not necessary unless other data used only
c for "spc" exist below.
# end

# noumber of k-points used along symmetry line
300
# For bcc, dispersion along G-H-N-P-G-N is calculated.
0 0 0
0 1 0
0.5 0.5 0
0.5 0.5 0.5
0 0 0
0.5 0.5 0

[Re:01] New publication using AkaiKKR

Posted on : December 08, 2016 (Thu) 11:28:16

by Duc-Long Nguyen

Dear Hitoshi,
Thank you for your interesting paper. Would you mind sharing the gnuplot plot template? I can hardly produce nice figure using splot with gnuplot.

Best regards,
Duc-Long