Alberto, thanks for the pointer to gibbs2. I've heard anecdotally about the package, and I will now indeed have a look. -Paul
-----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
