[Re:01] plotting DOS

Posted on : August 06, 2015 (Thu) 04:24:13

by Hitoshi

Hello Karim,

> I need more details about outpute file Dos
What "details" means?

Below is not dos, but spc result.
> 1st column is the length of path along k-vectors,
> 2nd column is the energy and
> 3nd column is the Bloch-spectrum function.



> -how to use the program gpd for plotting DOS?
1. Install the gnuplot in your system
2. Compile gpd.f
$ gfortran source/gpd.f -o gpd
or
$ ifort source/gpd.f -o gpd
depending on your Fortran compiler
3. run the specx executable to calculate the DOS
$ specx <in/FeDOS.in > out/FeDOS.out
(The sample of input file is attached below)
4. plot the DOS by using the gpd
$ gpd out/FeDOS.out

Hitoshi

c----------------------Fe------------------------------------
go 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 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.023
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----------------------Fe------------------------------------
dos 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 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.023
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------------------------------------------------------------