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> 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 > http://www.democritos.it/mailman/listinfo/pw_forum > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110712/35f5a324/attachment.htm
