Dear Mohsen, as already posted in another thread - the solution was to also put the FFLAGS = -O3 -ffast-math -fno-f2c into every make-file.
Using xlf it now finished compiling. I'll start the examples now - but the reference data is missing :-(. Where can I find it? Was it supplied with older versions of QE? And can anybody please help me with "simply" calculating the gibbs-energy of my molecular crystals? Thanks, Guntram Am 12.07.2011 21:16, schrieb mohsen modaresi: > Dear Guntram, > about your second question, we install QHA by using gfortran in a > parallel machine. You should simply change "ifort" to "gfortran" in the > makefile in different folders of QHA and then compile it. > I hope it helps. > > On Tue, Jul 12, 2011 at 11:20 AM, Guntram Schmidt > <guntram.schmidt at chemie.uni-halle.de > <mailto:guntram.schmidt at chemie.uni-halle.de>> wrote: > > Dear All, > > i've two questions concerning the qha-code. > I'd like to calculate and compare the Free Energy (= Gibbs Energy, the > G=H-TS thing ;-) ) of two polymorphs of one molecule at room > temperature. > QHA should do this, but I didn't find a documentation, how to use it. > The examples provided are not easy to follow, as I have very little > materials background. > > Is there anybody who could provide me a short step-by-step-guide on how > to do it? Looking through the examples is seems to be problematic to > have monoclinic or orthorhombic phases? > > Thanks! > > > > Second question is, how to compile this part of QE without having ifort? > I tried to symlink ifort to our mpifort - without success. > After the first compilations, I get > > " > The NOSTRICT option (default at OPT(3)) has the potential to alter the > semantics of a program. Please refer to documentation on the > STRICT/NOSTRICT option for more information. > " > > warnings and then > > " > "Debye.f90", line 18.0: 1515-005 (S) Continuation line is not permitted > at beginning of program or after INCLUDE, EJECT, @PROCESS statements or > comment directive. Line is ignored. > " > and so on... > > Any ideas? > > Thanks a lot, > Guntram > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Mohsen Modarresi, > PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. > Phone +98-9133452131 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
