[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