[Q-e-developers] (1) temperature control in vc-md and (2) searchable pw_forum

[Davide Ceresoli]

Dear all,
     I have two questions: (1) what is the status of temperature control
in vc-md? The October thread is not very conclusive:
http://qe-forge.org/pipermail/pw_forum/2012-October/099916.html

I'm consistently observing that temperature is much lower than tempw. I've
inspected vcmove in PW/src/vcsubs.f90 and I've found that the kinetic
energy of the cell is added to those of the ions, then velocities are
rescaled to match tempw. If ionic temperature decreases it could mean that
the cell degrees of freedom are heating up. So I tried to decrease the
cell mass (wmass) by 2-3 orders of magnitude but ionic temperature is
still 0.5-0.6 times smaller than tempw. Does anybody know how to solve
the problem?

(2) the google special search:
http://www.google.com/cse/home?cx=000217952118062629757:xew9tb5yarq
allows you to search pw_forum archives. However, links are broken and
point to the old qe-forge portal. Is there a way to search pw_forum
from the current qe-forge portal?

Best wishes,
     Davide


-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR Institute of Molecular Science and Technology (CNR-ISTM)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at istm.cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
+--------------------------------------------------------------+