[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