[Q-e-developers] Bug in PW/input.f90 ?

[Guido Fratesi]

Dear QE developers,

1) bug report

there might be a wrong definition of the constrains for fixing the 
magnetization in NC calculations with 'atomic direction'. The following 
line in PW/input.f90, Revision 8421, line 711:

	mcons(3,nt) = cos(theta) * pi / 180.0_dp

should be:

	mcons(3,nt) = cos(theta)

(and not cos(theta*pi/180), since the conversion to radians is made 
earlier in that file).

2) Should I report it via the web interface on qe-forge, instead? I 
tried to do so but found that my account is on hold: "utente sospeso".

Best regards,
Guido

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

Phone: +39 02 6448 5183
email: fratesi at mater.unimib.it