gamma point version

Vasp transition state theory tools

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davide.tiana
Posts: 3
Joined: Thu Oct 18, 2012 9:59 am

gamma point version

Post by davide.tiana »

Dear,
I am trying to recompile vasp gamma with vtstt but I've got some issues. I was wondering if it is possible (so something weird in my makefile) or not

Kind Regards,
Davide
graeme
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Re: gamma point version

Post by graeme »

Hi Davide,
This is surprising. If you can build the regular version of vasp, then you can just add the vtst objects to the makefile.
If you do this and get an error, posting it here will help us solve the problem.
Graeme
davide.tiana
Posts: 3
Joined: Thu Oct 18, 2012 9:59 am

Re: gamma point version

Post by davide.tiana »

Thanks Graeme

here the error:

013_sp1.1.106/mkl/include -c xcgrad.f90
xcgrad.F(571): error #6633: The type of the actual argument differs from the type of the dummy argument. [DWORK]
CALL VDW_NONLOC(DCHARG,DWORK,DWORKG,DWORK4,EXC,GRIDC,LATT_CUR,stress)
-------------------------------^
compilation aborted for xcgrad.f90 (code 1)
make: *** [xcgrad.o] Error 1
graeme
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Re: gamma point version

Post by graeme »

This is unrelated to the vtstcode; you will get them same error message compiling vasp.

In my experience, you may have to change some argument types (e.g. dwork) to get things to build, or have a compiler flag that ignores the problem.
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