The ABINIT Users Mailing List ( CLOSED )

[PGanesh <pganesh@ciw.edu>]

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