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 <[email protected]> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
