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
