[Pw_forum] missing dependencies

2012-12-14 Thread Paolo Giannozzi
On Fri, 2012-12-14 at 11:36 -0500, David Strubbe wrote: > In trying to compile in parallel with make -j, I found some missing > dependencies. thank you. The first one had already been fixed meanwhile. Once upon a time the three codes you mention had no such dependencies, but I guess things

[Pw_forum] Cannot reach the target temperature in vc-md calculation using pwscf; and where I can find the updated velocities?

2012-12-14 Thread Paolo Giannozzi
I had a quick glance at how the temperature control works in variable-cell dynamics and couldn't se anything obviously wrong. The temperature is calculated from the kinetic energy of both nuclear and cell degrees of freedom; then both nuclear and cell velocities are rescaled according to the

[Pw_forum] Can QE5.01 do RAMAN with GGA?

2012-12-14 Thread Feng Tian
is capable of doing the simulations and if yes, how to do it . Thanks a lot. Have a nice holiday season. Best Regards Feng -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121214/4a84d7c8/attachment.html

[Pw_forum] EFG calculation with GIPAW psudopotentials

2012-12-14 Thread Davide Ceresoli
http://qe-forge.org/gf/project/qe-gipaw/scmsvn/?action=AccessInfo On 12/14/2012 02:11 AM, Arles V. Gil Rebaza wrote: > Dear Davide, thanks a lot for your answer. So, i have another question, > Where I can download the SVN version of GIPAW.? > > Thank again > > PhD std. Arles V. Gil Rebaza > IFLP

[Pw_forum] missing dependencies

2012-12-14 Thread David Strubbe
) $(MODULES) $(LIBOBJS) David Strubbe MIT -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121214/c271267f/attachment.html