ABINIT Discussion Forums

Please reply what is the wrong in xred.

I want to find the band structure of SrFe2As2 with spgroup 139 but with the given xred below it is not giving. 0.000000000000 0.0000000000000 0.00000000 0.500000000000 0.0000000000000 0.25000000 0.000000000000 0.5000000000000 0.25000000 0.00000000000 0.0000000000000 0.353800000000 -0.0000000000 -0.0...

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

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.

No its new and I have installed it afresh.

Hello I am using abinit 7.10.2. When I am running wannier 90 programs, It is showing following error. prtwant==2 is only relevant if wannier90 library is linked Action: check compilation options, I am not getting how it is to be compiled. I am attaching here my configuration log file which is showin...