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<p>You might still have a mismatch in compilers between libxc and
WIEN2k. I use the same compilers for both.<br>
</p>
<p>For example, on my system, it looks like the Makefile for libxc
has that I compiled with Intel's OneAPI Fortran compiler <font
color="#0000ff">ifx</font> [1] and C++ compiler<font
color="#0000ff"> icx </font>(which is replacing icc [2]):<br>
</p>
<p>username@computername:~$ grep -e 'FC =' -e 'CC ='
~/libxc-7.0.0/Makefile<br>
CC = <font color="#0000ff">icx</font><br>
FC = <font color="#0000ff">ifx</font><br>
ac_ct_CC = icx<br>
ac_ct_FC = <br>
</p>
<p>For WIEN2k, I also used <font color="#0000ff">ifx</font> and <font
color="#0000ff">icx</font>:<br>
</p>
<p>username@computername:~$ cat $WIENROOT/WIEN2k_COMPILER<br>
fortran:<font color="#0000ff">ifx</font><br>
c:<font color="#0000ff">icx</font><br>
parallel:mpiifx<br>
</p>
<p>I'd also check that the compiled libxcf03.a has a non-zero file
size. It my case, it has a file size of <font color="#0000ff">29040</font>:</p>
<p>username@computername:~$ ls -l ~/libxc-7.0.0/lib/libxcf03.a<br>
-rw-r--r-- 1 username username <font color="#0000ff">29040</font>
Jan 4 12:30 /home/username/libxc-7.0.0/lib/libxcf03.a<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/Deprecation-of-The-Intel-Fortran-Compiler-Classic-ifort/post/1541699">https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/Deprecation-of-The-Intel-Fortran-Compiler-Classic-ifort/post/1541699</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.intel.com/content/www/us/en/developer/articles/guide/porting-guide-for-icc-users-to-dpcpp-or-icx.html">https://www.intel.com/content/www/us/en/developer/articles/guide/porting-guide-for-icc-users-to-dpcpp-or-icx.html</a>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 2/14/2025 8:54 PM, Banashree
Sadhukhan wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAAXsP-Bd4FHNnUM1M=jnPwT-GQVDJNwuHhiiBr6N_Yb8L0EcgQ@mail.gmail.com">
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<div dir="ltr">
<div>Dear Gavin,</div>
<div><br>
</div>
<div>Now I installed LIBXC as you suggested. But still the
error exists. See below :</div>
<div><br>
</div>
<div><br>
</div>
<div>Recommended options for system linuxifc are:<br>
OpenMP switch: -qopenmp<span
class="gmail-im"><br>
Compiler options: -O -FR -mp1 -w -prec_div
-pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include<br>
Linker Flags: $(FOPT)
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl
-liomp5<br>
</span> Preprocessor flags: '-DParallel'<br>
R_LIB (LAPACK+BLAS): -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core<span class="gmail-im"><br>
<br>
Current settings:<br>
M OpenMP switch: -qopenmp<br>
O Compiler options: -O -FR -mp1 -w -prec_div
-pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include<br>
L Linker Flags: $(FOPT)
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl
-liomp5<br>
P Preprocessor flags '-DParallel'<br>
R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core<br>
F FFTW options: -DFFTW3 -DFFTW_OMP
-I/usr/local/include<br>
FFTW-LIBS: -L/usr/local/lib -lfftw3
-lfftw3_omp<br>
</span> X LIBX options: -DLIBXC
-I/home/banasree/libxc-7.0.0/include<br>
LIBXC-LIBS:
-L/home/banasree/libxc-7.0.0/lib -lxcf03 -lxc</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div>
<div class="gmail-im">
<div>ld: libxc_mod.o: in function
`libxc_mod_mp_libxc_end_':<br>
libxc_mod.F:(.text+0x67): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_end_'<br>
ld: libxc_mod.F:(.text+0xc2): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_end_'<br>
ld: libxc_mod.o: in function
`libxc_mod_mp_libxc_init_':<br>
libxc_mod.F:(.text+0x15b): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_init_'<br>
ld: libxc_mod.F:(.text+0x16f): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_init_'<br>
ld: libxc_mod.F:(.text+0x18a): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_init_'<br>
ld: libxc_mod.F:(.text+0x19e): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_init_'<br>
ld: libxc_mod.F:(.text+0x1d9): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_set_ext_params_'<br>
ld: libxc_mod.F:(.text+0x1e7): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_get_info_'<br>
ld: libxc_mod.F:(.text+0x200): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_get_info_'<br>
ld: libxc_mod.F:(.text+0x215): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'<br>
ld: libxc_mod.F:(.text+0x225): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'<br>
ld: inputpars.o: in function `inputpars_':<br>
inputpars.F:(.text+0x1f04): undefined reference to
`xc_f03_lib_m_mp_xc_f03_version_'<br>
ld: inputpars.F:(.text+0x69c5): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_set_ext_params_'<br>
ld: inputpars.F:(.text+0x70bb): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_init_'<br>
ld: inputpars.F:(.text+0x70d9): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_get_info_'<br>
ld: inputpars.F:(.text+0x70f1): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'<br>
ld: inputpars.F:(.text+0x7101): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'<br>
ld: inputpars.F:(.text+0x7478): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_init_'<br>
ld: inputpars.F:(.text+0x7489): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_get_info_'<br>
ld: inputpars.F:(.text+0x74ae): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'<br>
ld: inputpars.F:(.text+0x74be): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'<br>
ld: libxc.o: in function `libxc_':<br>
libxc.F:(.text+0x141): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_info_get_number_'<br>
ld: libxc.F:(.text+0x15f): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'<br>
ld: libxc.F:(.text+0x210): undefined reference to
`xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'<br>
ld: libxc.F:(.text+0x248): undefined reference to
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'<br>
ld: libxc.F:(.text+0x34b): undefined reference to
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'<br>
ld: libxc.F:(.text+0x500): undefined reference to
`xc_f03_lib_m_mp_xc_f03_mgga_exc_vxc_'<br>
ld: libxc.F:(.text+0x57f): undefined reference to
`xc_f03_lib_m_mp_xc_f03_mgga_fxc_'<br>
ld: libxc.F:(.text+0x697): undefined reference to
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'<br>
ld: libxc.F:(.text+0x6f9): undefined reference to
`xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'<br>
ld: libxc.F:(.text+0x738): undefined reference to
`xc_f03_lib_m_mp_xc_f03_func_info_get_family_'<br>
ld: libxc.F:(.text+0xab5): undefined reference to
`xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'<br>
ld: libxc.F:(.text+0xaed): undefined reference to
`xc_f03_lib_m_mp_xc_f03_gga_fxc_'<br>
ld: libxc.F:(.text+0xdba): undefined reference to
`xc_f03_lib_m_mp_xc_f03_gga_vxc_'<br>
ld: libxc.F:(.text+0x1276): undefined reference to
`xc_f03_lib_m_mp_xc_f03_mgga_exc_vxc_'<br>
ld: libxc.F:(.text+0x1305): undefined reference to
`xc_f03_lib_m_mp_xc_f03_mgga_fxc_'<br>
ld: libxc.F:(.text+0x1696): undefined reference to
`xc_f03_lib_m_mp_xc_f03_mgga_vxc_'<br>
ld: libxc.F:(.text+0x16fa): undefined reference to
`xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'<br>
make[1]: *** [Makefile:136: lapw0] Error 1<br>
make[1]: Leaving directory
'/home/banasree/Packages/WIEN2k24/SRC_lapw0'<br>
make: *** [Makefile:125: seq] Error 2<br>
make: *** No rule to make target 'complex'. Stop.</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
<div>Best regards,</div>
<div>Banasree</div>
</div>
</div>
</div>
</blockquote>
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