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libxc error
Posted: Sun Jan 11, 2015 9:58 am
by ahd_dz
hello
every one
i'm newbie in abinit and i have this error one i try to use a PAW
the code tel me
!ERROR
message: |
Cannot use LibXC functional because ABINIT is not compiled with LibXC !
src_file: m_pawpsp.F90
src_line: 4740
...
i attached my log file
Re: libxc error
Posted: Sun Jan 11, 2015 2:11 pm
by raul_l
You should recompile with LibXC support. The simplest solution is to add the
flag to configure. However, it is recommended to take some time and familiarize yourself with all the options using ./configure --help and also having a look at doc/build-config.ac. Note that you currently don't have MPI support so no parallel runs.
Re: libxc error
Posted: Sun Jan 11, 2015 4:37 pm
by ahd_dz
hello
thank you for your quick response
i have used this command and i get the same problem
Re: libxc error
Posted: Mon Jan 12, 2015 12:07 am
by raul_l
My config.log contains the same error messages as yours but everything works for me. How far do you get? Does it compile successfully and can you run abinit? I think something goes wrong during configuration (the preprocessor macro HAVE_DFT_LIBXC seems to remain undefined), but from just the config.log I can't see what's wrong.
Re: libxc error
Posted: Tue Jan 13, 2015 10:52 am
by Jordan
Hi,
After configuring, type
to be sure you recompile everything when typing
Re: libxc error
Posted: Sat Mar 28, 2015 7:31 am
by sudipta
In my configuration file I got HAVE LIBXC 1 but when I want to use any xml input file for atomic data like (Ir, Te) it is giving error that libxc is not compiled.
Please help me either to solve these issue or telling me from where I can get paw data in other format for Ir or Te.
Re: libxc error
Posted: Sun Mar 29, 2015 12:09 pm
by Jordan
If you want to use XML PAW atomic datafile, then you need to enable the XML support inside abinit :
Add --with-trio-flavor="fox" to your configure command line
Re: libxc error
Posted: Wed Apr 01, 2015 11:28 am
by sudipta
Even after doing that also I am getting
--- !ERROR
message: |
Cannot use LibXC functional because ABINIT is not compiled with LibXC !
src_file: m_pawpsp.F90
src_line: 4712
...
while in config file
HAVE_DFT_LIBXC 1
please help
Re: libxc error
Posted: Wed Apr 01, 2015 5:10 pm
by Jordan
I'm confused.
What version do you use ?
Can you try with the last one you can find on abinit.org ?
Re: libxc error
Posted: Thu Apr 09, 2015 7:36 pm
by pouillon
In other words, could you try with Abinit 7.10.4, and if the problem persists, attach your config.log?