The ABINIT Users Mailing List ( CLOSED )

[Matthieu Verstraete <mjv500@york.ac.uk>]

Ok, this may be it: you may still not doing all the perturbations. By 
setting rfatpol15  1 3 abinit still finds the equivalent atoms and does 
only one. You have to specify

rfatpol15  1 1 rfdir15  1 0 0 rfphon15  1 tolvrs15   1.0e-5 getwfk15  1 
getwfq15   14 kptopt15  3 nqpt15  1 qpt15   0 0 1/3
rfatpol16  1 1 rfdir16  0 1 0 rfphon16  1 tolvrs16   1.0e-5 getwfk16  1 
getwfq16   14 kptopt16  3 nqpt16  1 qpt16   0 0 1/3
rfatpol17  1 1 rfdir17  0 0 1 rfphon17  1 tolvrs17   1.0e-5 getwfk17  1 
getwfq17   14 kptopt17  3 nqpt17  1 qpt17   0 0 1/3

rfatpol15  2 2 rfdir15  1 0 0 rfphon15  1 tolvrs15   1.0e-5 getwfk15  1 
getwfq15   14 kptopt15  3 nqpt15  1 qpt15   0 0 1/3
rfatpol16  2 2 rfdir16  0 1 0 rfphon16  1 tolvrs16   1.0e-5 getwfk16  1 
getwfq16   14 kptopt16  3 nqpt16  1 qpt16   0 0 1/3
rfatpol17  2 2 rfdir17  0 0 1 rfphon17  1 tolvrs17   1.0e-5 getwfk17  1 
getwfq17   14 kptopt17  3 nqpt17  1 qpt17   0 0 1/3

rfatpol15  3 3 rfdir15  1 0 0 rfphon15  1 tolvrs15   1.0e-5 getwfk15  1 
getwfq15   14 kptopt15  3 nqpt15  1 qpt15   0 0 1/3
rfatpol16  3 3 rfdir16  0 1 0 rfphon16  1 tolvrs16   1.0e-5 getwfk16  1 
getwfq16   14 kptopt16  3 nqpt16  1 qpt16   0 0 1/3
rfatpol17  3 3 rfdir17  0 0 1 rfphon17  1 tolvrs17   1.0e-5 getwfk17  1 
getwfq17   14 kptopt17  3 nqpt17  1 qpt17   0 0 1/3

(changing the dtset number of course) to force it. If for a given qpoint 
the atoms are not equivalent (ie any qpoint which is not symmetrical in 
the plane) then all the 1WF will be generated, but for 0 0 1/3 certainly 
not. It does look from your gkk.in file that all the files are there, 
though... Strange. Might be because you do 1 direction at a time, and idir 
1 for atom 2 is equivalent to idir 2 for atom 1 (something like that). If 
you do have the correct nqpoint*3*natom files, then nevermind.

In gdb, type "up" to go to the calling subroutine. the _intel stuff is the 
compiler's library routines, not abinit. Keep up-ing until you find 
something abinity, and you can send me the whole list of called 
subroutines.

M.

--

================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14