[Wien] logical bug in Tmaker.f
    Peter Blaha 
    pblaha at theochem.tuwien.ac.at
       
    Thu Nov  6 09:10:14 CET 2014
    
    
  
Martin Gmitra <martin.gmitra at gmail.com> reported a logical bug in 
SRC_Tmaker/Tmaker.f    (called by the script  makestruct_lapw).
I'm trying to catch "inaccurate" specification of positions like 1/6, 
1/3, 2/3, ... and ask the user whether this should be exactly 1/3, ....
However, even if he says "no", it will be set to exactly 1/3, ...
The fix can be done by replacing   ALL   if statements of the form:
   if(yn .ne. 'n' .or. yn .ne. 'N') ...
to
   if(yn .ne. 'n' .and. yn .ne. 'N') ...
Please note, there are several such statements, in TWO DIFFERENT places 
in Tmaker.f, so make sure you search for all ".or."
Thanks for the report.
-- 
                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
    
    
More information about the Wien
mailing list