[Pw_forum] assistance with QHA

[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> 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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