How to convert spc into a E-vs.-k ASCII matrix?

Posted on : May 31, 2023 (Wed) 12:33:03

by Jerry Lee

Dear AkaiKKR Administrator,
How to convert the Bloch spectral function (dispersion relation) .spc file into a E-vs.-k ASCII matrix? so that we can plot the Bloch spectral function in OriginPro or other plotting software (like M$ Excel).
Thanks
Jerry

[Re:04] How to convert spc into a E-vs.-k ASCII matrix?

Posted on : August 28, 2023 (Mon) 10:58:50

by Jerry Lee

I think I figured out how to plot the *.spc data in OriginPro.
you can open *.spc in MS Excel, and copy the data block into a matrix in OriginPro, and plot it in Contour.
The next step is to add the x-axis and y-axis ticks, which can be found in the header of each *.spc file, like the following.
### header for format (c)
# -0.1026023E+00 0.4376225E-01 200 5
# 1 '(x h 1/2)' 127 '(1/2 1/2 1/2)' 236 '(x h z)' 346 '(1/2 0 0)' 500 '(0 0 0)'
### end of header
see the 2nd line, the numbers are the bottom energy, top energy, and step, 5 (? I am still not clear yet)
in the 3rd line, the segments of k-path. I set 500 points for the total k-path, so they are 'W'(1st point), 'U' (127st point), 'T'(236th point), 'L'(346th point), and 'G'(last point 500), respectively.

[Re:03] How to convert spc into a E-vs.-k ASCII matrix?

Posted on : June 10, 2023 (Sat) 06:11:12

by Jerry Lee

Thank you very much, Dr. GOMI!

[Re:02] How to convert spc into a E-vs.-k ASCII matrix?

Posted on : June 01, 2023 (Thu) 23:23:26

by Hitoshi GOMI

Hello Jerry Lee,

You can change the input and output formats for spc calculation by adding two integers to "spc" (e.g. spc31).
Following is an input sample for input with format (c), and output with format (a).
See also comments on source/readk.f and source/wrtspc.f for detail.

Hitoshi GOMI


c----------------------Fe------------------------------------
spc31 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 mjwasa mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 50 0.035
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 1 0 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.
c----------------------Fe------------------------------------
#end
# The following data are used in the 'spc' mode.
# number of k-point along symmetry line
300
# For bcc bravais lattice, the dispersion relation along
# G-H-N-P-G-N symmetry points (below) is usually calculated.
0 0 0
0 1 0
1/2 1/2 0
1/2 1/2 1/2
0 0 0
1/2 1/2 0

[Re:01] How to convert spc into a E-vs.-k ASCII matrix?

Posted on : June 01, 2023 (Thu) 10:42:20

by Jerry Lee

Additionally, the K-path provided on https://www.materialscloud.org/work/tools/seekpath cannot be used directly in the Bloch spectral function (dispersion relation) calculation with AkaiKKR. Proper conversions might be needed. Does anyone know the easiest way to create K-path for AkaiKKR spc? Thanks in advance.
Best
Jerry