libxc error

option, parallelism,...

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ahd_dz
Posts: 4
Joined: Wed Oct 15, 2014 12:54 pm

libxc error

Post by ahd_dz » Sun Jan 11, 2015 9:58 am

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
Attachments
config.log
(115.14 KiB) Downloaded 390 times
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raul_l
Posts: 74
Joined: Sun Jan 08, 2012 7:45 pm

Re: libxc error

Post by raul_l » Sun Jan 11, 2015 2:11 pm

You should recompile with LibXC support. The simplest solution is to add the

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--with-dft-flavor=libxc
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.
Raul Laasner
Netherlands Institute for Space Research
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ahd_dz
Posts: 4
Joined: Wed Oct 15, 2014 12:54 pm

Re: libxc error

Post by ahd_dz » Sun Jan 11, 2015 4:37 pm

hello
thank you for your quick response
i have used this command and i get the same problem
Attachments
config.log
(138.7 KiB) Downloaded 430 times
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raul_l
Posts: 74
Joined: Sun Jan 08, 2012 7:45 pm

Re: libxc error

Post by raul_l » Mon Jan 12, 2015 12:07 am

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.
Raul Laasner
Netherlands Institute for Space Research
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Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: libxc error

Post by Jordan » Tue Jan 13, 2015 10:52 am

Hi,

After configuring, type

Code: Select all

make clean


to be sure you recompile everything when typing

Code: Select all

make
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sudipta
Posts: 6
Joined: Wed Mar 11, 2015 12:28 pm

Re: libxc error

Post by sudipta » Sat Mar 28, 2015 7:31 am

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.
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Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: libxc error

Post by Jordan » Sun Mar 29, 2015 12:09 pm

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
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sudipta
Posts: 6
Joined: Wed Mar 11, 2015 12:28 pm

Re: libxc error

Post by sudipta » Wed Apr 01, 2015 11:28 am

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
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Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: libxc error

Post by Jordan » Wed Apr 01, 2015 5:10 pm

I'm confused.

What version do you use ?
Can you try with the last one you can find on abinit.org ?
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pouillon
Posts: 651
Joined: Wed Aug 19, 2009 10:08 am
Location: Spain
Contact:
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Re: libxc error

Post by pouillon » Thu Apr 09, 2015 7:36 pm

In other words, could you try with Abinit 7.10.4, and if the problem persists, attach your config.log?
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain
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