Alberto, thanks very much for your response. I've successfully downloaded, compiled and run several examples within the gibbs2 package. Congrats and thanks to you and your colleagues for creating this tool.
However...I have several further questions to pose, which I'll send you in a separate e-mail (instead of boring the QE community further!). BTW, I see your e-mail link is still in Spain...I hope you can access it from NRC Alberta? ;-) -Paul Senior Life Fellow, American Physical Society Fellow, Institute of Physics, United Kingdom [email protected] http://www.w2agz.com -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Alberto Otero de la Roza Sent: Thursday, November 27, 2014 9:58 AM To: PWSCF Forum Subject: Re: [Pw_forum] QHA Compile: Using gfortran instead of ifort Hi Paul, > I believe I may have raised this question in the far distant past. > > It appears that under QE-5.1.1, it is still necessary to compile the > source code within QHA using ifort. Are any in the QE community aware > of a QHA package compile-able with gfortran, or object code resulting > from such? Is there an equivalent to QHA somewhere within the QE > package (or outside!) capable of yielding similar results such as, e.g., Debye temperatures? There is gibbs2: http://azufre.quimica.uniovi.es/software.html#gibbs2 It's free software, as far as I know you can build it with any compiler conforming to the Fortran 90/95 standard, and gives you the Debye temperature as well as lots of other stuff. If you run, for instance, the example 01_simple.ing in the tests you'll get the Debye temperature as field 14 in 01_simple.eos. Best, A. --- Dr. Alberto Otero de la Roza National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
