[Wien] odd failure in 'qtl' - triclinic

[Cormac McGuinness]

Dear mailinglist

I've encountered an odd error in the use of the qtl program.
When studying a supercell of a wurtzite compound such as ZnO or AlN where one
metal atom is substituted by another metal dopant, I have ended up with a
triclinic supercell where the wurtzite c-axis is the new a -axis and alpha is
120 degrees. As the local rotation matrices of all the atoms are the identity
matrix, I then attempted to use 'qtl' to rotate the z-axis to be parallel to
the wurtzite c-axis, e.g. :
=========== snippet from case.inq ======
  16  -2  1  1       iatom,qsplit,symmetrize,locrot
3   0  1  2          nL, l-values
1.0 0.0 0.0
============

However the qtl fails with the following error:
==========
Input/Output Error 156: Read after Write

   In Procedure: main program
        At Line: 497

      Statement: Formatted READ
           Unit: 33
   Connected To: fort.33
           Form: Formatted
         Access: Sequential
Records Read   : 0
Records Written: 14170

End of diagnostics

303.190u 11.348s 16:03.30 32.6%	0+0k 0+0io 0pf+0w
error: command   /usr/local/Wien2k/qtl upqtl.def   failed
===========

while in the output of  case.outputqup contains:
========== snippet of case.outputq
atom 16; type  16; qsplit=  2; for L=  0  1  2
 Symmetrization over eq. k-points is performed
 New z axis ||    1.0000   0.0000   0.0000
 LATTICE:P
  Triclinic implemented, but never tested
  New local rotation matrix in global orthogonal system
                       new x     new y     new z
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
===============

Has anyone else tested the application of the new 'qtl'  program to a triclinic
case ?
Is there anyway for me to diagnose the error further ?

Yours
Cormac
--
Dr. Cormac McGuinness, Lecturer, School of Physics, Trinity College Dublin.
Phone: +353 1 8963547    Fax: +353 1 6711759    Office: SNIAM 3.17