[Wien] Fwd: need help on plotting band structure

Mon Jun 24 19:20:32 CEST 2013

Dear Gavin,

thanks for your prompt reply,

To make sure whether 3rd column is indicating the size/fatness of the
bands, i create the case.insp with two different input configurations in
line number # 11. (keeping all are same except line # 11)

As specified in the case.insp file line number # 11,

0      1    0.5                    # jatom, jtype, size  of heavier plotting

1     4     0.5                     # jatom, jtype, size  of heavier
plotting

For the first case (Plotting total), i got same number (0.07000) for the
3rd column from first band index to last band index. But, for the second
case (Plotting Px for atom # 1), i got several numbers in the 3rd column in
which some of the numbers are repeating for several band indexes.

Hence, is the 3rd column indicates the fatness of the bands..?

If yes, i have another question, by seeing these numbers in the 3rd column,
how can i recognize my type of projected bands (total,s,p,px,py,pz,d...)...?

I have another problem in plotting the band structure using w2web. Here,
though i have created case.insp with two configurations in line # 11, the
observed figure is looks same in these two cases. In the First case it
shows the total bands in the figure, while in the second case, as i
mentioned to plot Px only, it should plot the Px-bands only. But, why in
the second case also plots all the bands..... After editing the case.insp,
i run x spaghetti up each time...but in two cases i got same figure. can
you help me to find out the bug...?

thanks for your help,

regrads,

venkatesh

what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

I think these are the circle sizes, which are used to indicate the fatness
of the bands.

______________

---------- Forwarded message ----------
From: venkatesh chandragiri <venkyphysicsiitm at gmail.com>
Date: Fri, Jun 21, 2013 at 1:20 PM
Subject: need help on plotting band structure
To: wien at zeus.theochem.tuwien.ac.at

Dear Wein2k users,

i have successfully runs the Spaghetti calculations after getting spin
polarized scf convergence using following commands for 16 atomic based
primitive unit cell,

x lapw1 -band -c up/dn

x irrep -up/dn

x lapw2 -band -qtl -c -up/dn

Edit case.insp

x spaghetti -up/dn

I need clarification on the below two questions

*First question,*

 I want to plot the data from the band structure using my own plot program.
I have seen the details of earlier mailing list which guides how to plot
the band structure using the output data files. In one of the mailing list
it was suggested that "case.bandsup/dn.agr" gives the output data to draw
plots using our own software packages. But, in this file format the data is
written in three columns. It is understood that first and 2nd column
represents K-data and  Energy (ev) data respectively for each band (given
by the band index). But, 3rd one give some numbers named under character.
what is the meaning of these number in the 3rd column in the
case.bandsup/dn.agr file.

Similarly, in a band character plot using "case.qtlup/dn" file, for a
primitive system of 16 number of atoms it gave total 15 number of columns
for a given Band index (first column is energy in Ry, 2nd column is index
of atoms, 3-15 columns for tot,0,1,px,py,pz,2,Dz2,Dx2-y2,Dxy,Dxz,Dyz,3).
Here, in the 2nd column i have found an extra atomic number as 17 and
corresponding K value at 3rd column (tot) while other columns (4-15) are
empty. This value for K are meant for total where is it represented by 0
atom index in the DOS calculations, is n't it ?

Further, i have not understood the format of other files such as
case.energyup, case.ouput1up, case.spaghettiup_ene.......can any body give
the reference/link where formats of these files explained properly as
wein2K user guide explains the format of input files.

*Second Question,*

 Though i have run successfully, x irrep -up/dn and x lapw2 -band -qtl -c
-up/dn , i have not found any colours for the band in the band structure
plot when plotted with wein2k itself. In the below i have given the details
of "case.insp" file which is input for Spaghettiup/dn.

--------------------------------------------------------------
### Figure configuration
 5.0   3.0                         # paper offset of plot
20.0  15.0                         # xsize,ysize [cm]
 1.0   4                           # major ticks, minor ticks
 1.0   1                           # character height, font switch
 1.1   2    4                      # line width, line switch, color switch
### Data configuration
-1.0  1.0  2                      # energy range, energy switch (1:Ry, 2:eV)
3      0.73717                      # Fermi switch,  Fermi-level (in Ry
units)
1   999                            # number of bands for heavier plotting
1,1
0      1    0.5                    # jatom, jtype, size  of heavier plotting

---------------------------------------------------------------------------------------------------------------------------------

can anybody help me out to sort out this problem....

thanks in advance and looking forward to your replies,

with regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas & Dr. S. K. Srivastava
Department of Physics & Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
      +919445909693

-- 
Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics & Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
      +919445909693
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