[Pw_forum] assistance with QHA

[Guntram Schmidt]

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