[Pw_forum] assistance with QHA

[Guntram Schmidt]

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
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>
>
> --
> Mohsen Modarresi,
> PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
> Phone +98-9133452131
>
>
>
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