[Pw_forum] Minor bug in matdyn.x

[Derek Stewart]

Hi Paolo,

I added the lines you listed to matdyn.f90 and it works perfectly.

Thanks for the quick bug fix!

Derek

################################
Derek Stewart, Ph. D.
Senior Research Associate
http://sites.google.com/site/dft4nano/
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856


On Oct 10, 2012, at 16:21 , Derek Stewart wrote:

> It looks like matdyn will only add in the LO-TO splitting to
> the Gamma point if you specify the Gamma point as q=0,0,0.

try to replace line 474 of matdyn.f90:
          IF (q(1,n)==0.d0 .AND. q(2,n)==0.d0 .AND. q(3,n)==0.d0) THEN
with something like
          qhat(1) = q(1,n)*at(1,1)+q(2,n)*at(2,1)+q(3,n)*at(3,1)
          qhat(2) = q(1,n)*at(1,2)+q(2,n)*at(2,2)+q(3,n)*at(3,2)
          qhat(3) = q(1,n)*at(1,3)+q(2,n)*at(2,3)+q(3,n)*at(3,3)
          IF ( ABS( qhat(1) - NINT (qhat(1) ) ) <= eps .AND. &
               ABS( qhat(2) - NINT (qhat(2) ) ) <= eps .AND. &
               ABS( qhat(3) - NINT (qhat(3) ) ) <= eps ) THEN
No warranty. Please report if it works.

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222