The ABINIT Users Mailing List ( CLOSED )

["H.Y Liu" <ouuing@gmail.com>]

hello

I want to calculate phonon frequency with single point. for example,
0.5 0.5 0.5.
but I have no idea if I should give cartesian or crystal direction in
input file.
when I give cartesian direction, it give me error information.

-Pnwffil: ERROR
-P-0000   The file ./tmp/o_DS1_WFK cannot be used to start the
-P-0000   present calculation. It was asked that the wavefunctions be
accurate, but
-P-0000   at least one of the k points could not be generated from a
symmetrical one.
-P-0000   dksqmax=    1.035807E-06
-P-0000   Action: check your wf file and k point input variables
-P-0000     (e.g. kptopt or shiftk might be wrong in the present
dataset or the preparatory one.
-P-0000
-P-0000  leave_new : decision taken to exit ...
-P-0000  leave_new : synchronization done...
-P-0000  leave_new : exiting...

I don't know why, I want to know how to solve it.

can abinit calculate any q wavevector ?

thanks!
-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
 Hanyu Liu(刘寒雨),
 MS.
 State key  Laboratory of Superhard Materials, Jilin University, China
 Email: liuhanyu08@mails.jlu.edu.cn    ouuing@gmail.com