For the First question: Please read the scripts in QHA/Examples carefully, or you can just modify the scripts for your model.
-- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-13 02:20:00?"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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110714/0834b8b9/attachment-0001.htm
