The ABINIT Users Mailing List ( CLOSED )

[PGanesh <pganesh@ciw.edu>]

Dear All,

When I use the band2eps program, then in the .eps file I find that there 
are "*****" entries, so that the bands are not really getting plotted.  
Here are a few lines in the section "write bands" of the .eps file 
generated by "band2eps" program:

n 2400 **** m
3840 **** l gs
0.000 0.000 0.000 srgb s gr

I wonder what I am doing wrong.  I am interpolating between Gamma 
(0,0,0) and X (0.5,0,0) with 5 intermediate points.

Thanks,
P. Ganesh


Josef W. Zwanziger wrote:
> I think the problem is that your entries in the color tables don't 
> also have ten inputs. The "red" line should have 10 0's and 1's, same 
> for green, same for blue, so the program knows how to color the 
> contribution  from each atom.
>
> As to assignments, the three modes that go to zero frequency at Gamma 
> are the acoustic modes (of course) and as for the rest, you might 
> assign them as transverse or longitudinal based on their degeneracy 
> pattern at Gamma. That depends I believe on the symmetry of your 
> crystal, though.
>
>
> Josef W. Zwanziger
> Prof. of Chemistry and Canada Research Chair in NMR Studies of Materials
> Director, Atlantic Region Magnetic Resonance Centre
> Dalhousie University
> Halifax, NS B3H 4J3
> Canada
>
> tel: 902.494.1960     net: jzwanzig@dal.ca
> fax: 902.494.1867     web: http://jwz.chem.dal.ca
>
>
> PGanesh wrote:
> > Dear All,
> >
> > I had previously sent an email about having trouble with the 
> > 'band2eps' program and didn't receive any response.  So here is a 
> > detailed email to make thing more clear.
> >
> > I have a 10 atom primitive cell.  In the input file, trf2_6.in
> > (same as in tutorial rf2) if I put '10' for number of atoms per unit 
> > cell I get a Fortran error.  I am cut pasting the contents of trf2_6.in
> > below.
> > trf2_6.in:
> > #Input file for 'band2eps.' This data layout must be used, line-by-line.
> >    #number of atoms in a cell :
> > 10
> >    #minimum value, maximum value and number of tics of the vertical 
> > axe :
> > -10.0  400.0  8
> >    #Units : 1 for cm-1, 2 for THz :
> > 1
> >    #Number of lines :
> > 9
> >    #Description of the points in q space :
> > gamma X M Y gamma Z R A B Z
> >    #Number of q points for each line :
> > 5  5  5  5  5  5  5 5 5
> >    #Scale factor for each line :
> > 1.06066017  0.35355339  1.0  0.86602540  0.86602540  0.5  0.70710678 
> > 1.0 1.0
> >    #COLOR DEFINITION :
> >    #put 1 in place of the atom you want to be colored in
> >    #red
> > 0 0
> >    #green
> > 0 0
> >    #blue
> > 0 0
> >
> > The Fortran error is:
> > Opening file 
> > trf2_6.out.eps                                                                                                                      
> >
> > Opening file 
> > PST_band2eps.freq                                                                                                                   
> >
> > Opening file 
> > trf2_6.in                                                                                                                           
> >
> > forrtl: severe (59): list-directed I/O syntax error, unit 21, file 
> > trf2_6.in
> >
> >
> > 1) Can someone tell me what mistake I am making? I have nph1l=46 in 
> > input for "anaddb".
> >
> > 2) Also, how to set the colors ? Do they color the modes according to 
> > the contribution from the different atoms?
> >
> > 3) In the list of phonon output file I get a list of 3N =30 modes.  I 
> > guess the first three should be accoustic and others optic.  Which 
> > are the transverse and longitudinal modes ?  Is it like for every 
> > triad the first 2 are transvers and the third is longitudinal?
> >
> > Thanks,
> > Ganesh