<div dir="ltr"><div>Dear Arini,</div><div>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:</div><div>- run configure without any libxc flag</div><div>- go to the make.inc file and, by following the comments inside, add the needed flags to DFLAGS, IFLAGS and LD_LIBS.</div><div>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.<br></div><div>Best regards,</div><div>Fabrizio<br></div><div><br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Feb 29, 2020 at 3:33 PM arini kar <<a href="mailto:arini.kar@gmail.com">arini.kar@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear users,</div><div>I am currently using quantum espresso v6.5. I have been trying to add libxc-4.3.4 using the following command:</div><div><font size="2"><span style="font-family:arial,sans-serif"><span>configure --with-libxc --with-libxc-prefix=... --with-libxc-include=...</span><span>.</span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span>and QE configures successfully.</span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span>However, while making pw.x the following error occurs:</span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span><br></span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span>../../Modules/libqemod.a(funct.o): In function `__funct_MOD_set_dft_from_name':<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>/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'<br>collect2: error: ld returned 1 exit status<br>Makefile:256: recipe for target 'pw.x' failed<br>make[2]: *** [pw.x] Error 1<br>make[2]: Leaving directory '/home/arini/Downloads/QE/q-e-qe-6.5/PW/src'<br>Makefile:9: recipe for target 'pw' failed<br>make[1]: *** [pw] Error 1<br>make[1]: Leaving directory '/home/arini/Downloads/QE/q-e-qe-6.5/PW'<br>Makefile:74: recipe for target 'pw' failed<br>make: *** [pw] Error 1<br></span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span><br></span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span>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.<br></span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span><br></span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span>Regards<br></span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span>Arini Kar<br></span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span>PhD scholar<br></span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span>Indian Institute of Technology Bombay<br></span></span></font></div><div><font size="2"><span style="font-family:arial,sans-serif"><span>India<br></span></span></font></div></div>
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