[QE-users] Compilation of QE v6.5 using libxc-4.3.4

[Fabrizio Ferrari]

Dear Arini,
apparently the lxcf03 flag is missing (it is needed in v6.5). You should
add it to LD_LIBS in the make.inc file. If it still does not compile, I
suggest you to link 'maually' libxc only after the configuration:
- run configure without any libxc flag
- go to the make.inc file and, by following the comments inside, add the
needed flags to DFLAGS, IFLAGS and LD_LIBS.
Just one note: if you are planning to use GGA functionals with libxc I
suggest you to use the develop version of QE (downloadable from GitLab)
since there is a factor 2 correction in one of the terms of the potential
that has been only recently added.
Best regards,
Fabrizio




On Sat, Feb 29, 2020 at 3:33 PM arini kar <arini.kar at gmail.com> wrote:

> Dear users,
> I am currently using quantum espresso v6.5. I have been trying to add
> libxc-4.3.4 using the following command:
> configure --with-libxc --with-libxc-prefix=... --with-libxc-include=....
> and QE configures successfully.
> However, while making pw.x the following error occurs:
>
> ../../Modules/libqemod.a(funct.o): In function
> `__funct_MOD_set_dft_from_name':
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:721: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_init'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:722: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_get_info'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:723: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_info_get_n_ext_params'
> /home/arini/Downloads/QE/q-e-qe-6.5/Modules/funct.f90:724: undefined
> reference to `__xc_f03_lib_m_MOD_xc_f03_func_end'
> collect2: error: ld returned 1 exit status
> Makefile:256: recipe for target 'pw.x' failed
> make[2]: *** [pw.x] Error 1
> make[2]: Leaving directory '/home/arini/Downloads/QE/q-e-qe-6.5/PW/src'
> Makefile:9: recipe for target 'pw' failed
> make[1]: *** [pw] Error 1
> make[1]: Leaving directory '/home/arini/Downloads/QE/q-e-qe-6.5/PW'
> Makefile:74: recipe for target 'pw' failed
> make: *** [pw] Error 1
>
> I am not able to find a solution to the problem. I request you to help me
> with suggestions and possible corrections to overcome the error.
>
> Regards
> Arini Kar
> PhD scholar
> Indian Institute of Technology Bombay
> India
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