The ABINIT Users Mailing List ( CLOSED )

["Bo Qiu" <200210qb@gmail.com>]

Dear users and developlers,

I calculated Bi2Te3 phonon DOS by following the tutorial on response function 2 and it is OK. Then I want to go back and do the calculation of the phonon band structure. I ran the calculation trf2_5 and the calculated phonon eigenvalues corresponding to q points looks fine. However, when I tried to run band2eps < trf2_6.files > &log , I got following error message:

PGFIO-F-225/list-directed read/unit=21/lexical error-- unknown token type.
 File name = trf2_6.in    formatted, sequential access   record = 20
 In source file band2eps.F90, at line number 134

my input file trf2_6.in is below. what's more, I found if I change the "number of atoms in a cell" to 1 or 2 band2eps can run and the eps file is indeed prepared, however the phonon band structure is not correct. Could you please help me with this? Thanks a lot!

#Input file for 'band2eps.' This data layout must be used, line-by-line.
    #number of atoms in a cell :
5
    #minimum value, maximum value and number of tics of the vertical axe :
0.0  5.0  10
    #Units : 1 for cm-1, 2 for THz :
2
    #Number of lines :
1
    #Description of the points in q space :
gamma  L  
    #Number of q points for each line :
10
    #Scale factor for each line :
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

-- 
Thanks and Best Wishes.

Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/homepage/