[Pw_forum] assistance with QHA

[GAO Zhe]

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
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