[Pw_forum] Problem executing file with "ibrav = -12" (with a negative number)

[Lorenzo Paulatto]

On Wednesday, March 22, 2017 10:05:48 AM CET hqtst42 wrote:
> And this does not work, although the same input file setting ibrav = 12
> is executed as expected (but the value for cosAC is ignored).

Dear Henri,
the code checks that the ibrav corresponding to the space number and the one 
you gave in input are the same. In your case, 12 is not equal to -12, hence 
the error.

You can easily bypass the check by changing PW/src/input.f90, line 1316, 
change
     ELSEIF (ibrav /= ibrav_sg) THEN
to
     ELSEIF (ABS(ibrav) /= ibrav_sg) THEN

But I don't know if it will then do the right thing, or just produce garbage. 

If you do it, please check the output file carefully, and let us know!

kind regards

-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
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