How to calculate the DOS of Copper (MaX-5.1 version)

 

 To download and install MaX-5.1 version of Fleur code click on the following link:

How to download and install Fleur code (Version MaX-5.1)

To calculate the band structure of Silicon we proceed as follows:

First we create a directory called Cu_DOS and change to it

algerien1970@linux-ml0a:~/abinitio/Fleur_tutorials> mkdir Cu_DOS
algerien1970@linux-ml0a:~/abinitio/Fleur_tutorials> cd Cu_DOS

we need the struct file called CuBulk.txt
  

Cu Bulk

&lattice latsys='cF' a0=1.8897269 a=3.63689 /

1
29 0.0 0.0 0.0

 

Creation of input file inp.xml using inpgen program

 

algerien1970@linux-ml0a:~/abinitio/Fleur_tutorials/Cu_DOS> inpgen -f CuBulk.txt 

Stored k-point lists:
 
                NAME           TYPE      NKPT   COMMENT
 ================================================================================
             default           MESH       182   12 x 12 x 12
              path-2           PATH       240   X - K - g - L - W - X - g
 ================================================================================

 

We get the following output files 

algerien1970@linux-ml0a:~/abinitio/Fleur_tutorials/Si_band> ls
default.econfig  CuBulk.txt  inp.xml  kpts.xml  out  scratch  struct.xsf  sym.xml  usage.json

 

Calculation

SCF calculation

algerien1970@linux-ml0a:~/abinitio/Fleur_tutorials/CuBulk> fleur

Selected k-point list: default
 k-point list type: mesh
 12 x 12 x 12
 Number of k points: 182
 
 --------------------------------------------------------
 Number of OMP-threads:           4
 --------------------------------------------------------
 Iteration:           1  Distance:   38.981759965136519     
 Iteration:           2  Distance:   28.637037899171727     
 Iteration:           3  Distance:   7.7688793417624868     
 Iteration:           4  Distance:   6.7271094524707626     
 Iteration:           5  Distance:   1.1814782146229561     
 Iteration:           6  Distance:   2.7786141632634913     
 Iteration:           7  Distance:  0.28891189135966749     
 Iteration:           8  Distance:  0.39484170078324854     
 Iteration:           9  Distance:   8.6303711082258636E-003
 Iteration:          10  Distance:   2.5426373969631398E-003
 Iteration:          11  Distance:   1.8386045922030210E-003
 Iteration:          12  Distance:   6.8486214166216101E-005
 Iteration:          13  Distance:   5.4815540307270092E-005
 Iteration:          14  Distance:   2.8051269066192828E-006

 *****************************************
 Run finished successfully
 Stop message:
   all done

 

DOS calculation 

Select the kpoint path suitable for band calculation from kpts.xml file. There are 1 mesh called default and 1 path called path-2 created by the inpgen program in kpts.xml file. Only the default mesh is suitable for DOS calculation.

 

               NAME           TYPE      NKPT   COMMENT
 ================================================================================
             default           MESH       182   12 x 12 x 12
              path-2           PATH       240   X - K - g - L - W - X - g
 ================================================================================

We  let the default choice in the inp.xml file as follows:

<kPointListSelection listName="default"/>
         <!-- k-points included here -->
         <xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="kpts.xml"> </xi:include>
      </bzIntegration>

And we convert the dos switch from F to T in the output element as follows:

 <output dos="T" band="F" slice="F">

 

Now we do a DOS calculation using fleur program 

algerien1970@linux-ml0a:~/abinitio/Fleur_tutorials/Cu_DOS> fleur

 

Plotting

The DOS  results is stored in file local.1 which we plot it using gnuplot program

We have made this simple script called dos.gnu to plot s, p states and total DOS

set terminal postscript enhanced color "Times-Roman" 20
set ylabel "DOS (arb.units)"
set xlabel "E - E_F (eV)"

set title "Cubulk"

set xrange [-12:8.0]

plot "Local.1" using 1:5 with lines title "1s" ,"" using 1:6 with lines title "1p" ,

"" using 1:2 with lines title "Total" 

 

algerien1970@linux-ml0a:~/abinitio/Fleur_tutorials/Cu_DOS> chmod +x dos.gnu 

algerien1970@linux-ml0a:~/abinitio/Fleur_tutorials/Cu_DOS> gnuplot < dos.gnu > dos.jpg

algerien1970@linux-ml0a:~/abinitio/Fleur_tutorials/Cu_DOS> convert dos.jpg dos.png

 

We get this plot

 

 https://www.flapw.de/downloads/WS2021/Workflow-talk.pdf