<div dir="ltr">Dear Apsi,<div>Thanks for the reply. I installed libxc-2.1.2 and again compiled QE, with the following changes in make.sys</div><div><div><br></div><div>MANUAL_DFLAGS =</div><div>DFLAGS = -D__INTEL -D__FFTW -D__MPI -D__PARA <b><i>-D__LIBXC</i></b> $(MANUAL_DFLAGS)</div><div>FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)</div><div>MODFLAGS = -L/home/piyukr/Software/libxc-2.1.2/lib -lxcf90 -lxc (This line has been added)</div></div><div><br></div><div>where /home/piyukr/Software/libxc-2.1.2 is the installation directory</div><div> </div><div>I am still getting the same error. Can you please tell me which variable I need to edit or add and with what values?</div><div><br></div><div>Thanking you,</div><div>Piyush</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Aug 19, 2015 at 6:18 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Piyush Kuma,<br>
<br>
A bit unfortunate choice in the code: Here the external library 'libxc' is meant [ <a href="http://www.tddft.org/programs/octopus/wiki/index.php/Libxc" rel="noreferrer" target="_blank">http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</a> ]. You need to compile that and insert the path and libraries into the variables in 'make.sys' (not explicitly in any 'Makefile').<br>
<br>
There seems to be a related paper on this: DOI:10.1016/j.cpc.2013.02.020<br>
<br>
Greetings from Sunny Montrouge,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Wed, 19 Aug 2015, Piyush Kumar wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all,I am trying to use MGGA functional 'TB09' in quantum espresso<div><div class="h5"><br>
5.1.2. When I tried to do calculation with input_dft='tb09', I got following<br>
error<br>
Error in routine tb09 (1):<br>
need libxc<br>
<br>
I compiled quantum espresso again by linking it with libxc.f90 in<br>
espresso-5.1.2/Modules, by manually editing the make files:<br>
<br>
In make.sys: <br>
<br>
DFLAGS = -D__INTEL -D__FFTW -D__MPI -D__PARA -D__LIBXC<br>
$(MANUAL_DFLAGS)<br>
<br>
In PW/src/Makefile<br>
<br>
MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules -L../../Modules<br>
-lxcf90 -lxc<br>
<br>
In Modules/Makefile<br>
<br>
MODFLAGS= $(MOD_FLAG)../iotk/src $(MOD_FLAG)../ELPA/src $(MOD_FLAG). -L.<br>
-lxcf90 -lxc<br>
<br>
In flib/Makefile<br>
<br>
MODFLAGS= $(MOD_FLAG)../iotk/src $(MOD_FLAG)../Modules $(MOD_FLAG).<br>
-L../Modules -lxcf90 -lxc<br>
<br>
After making above changes, I did "make pw", and I got following errors<br>
<br>
../../flib/flib.a(functionals.o): In function `slater':<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:31: undefined reference to<br>
`xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:32: undefined reference to<br>
`xc_f90_lda_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:33: undefined reference to<br>
`xc_f90_func_end_'<br>
../../flib/flib.a(functionals.o): In function `pz':<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:169: undefined reference to<br>
`xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:170: undefined reference to<br>
`xc_f90_lda_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:171: undefined reference to<br>
`xc_f90_func_end_'<br>
../../flib/flib.a(functionals.o): In function `pw':<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:374: undefined reference to<br>
`xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:375: undefined reference to<br>
`xc_f90_lda_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:376: undefined reference to<br>
`xc_f90_func_end_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:374: undefined reference to<br>
`xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:375: undefined reference to<br>
`xc_f90_lda_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:376: undefined reference to<br>
`xc_f90_func_end_'<br>
../../flib/flib.a(functionals.o): In function `pbex':<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1011: undefined reference<br>
to `xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1012: undefined reference<br>
to `xc_f90_gga_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1013: undefined reference<br>
to `xc_f90_func_end_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1016: undefined reference<br>
to `xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1017: undefined reference<br>
to `xc_f90_lda_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1018: undefined reference<br>
to `xc_f90_func_end_'<br>
../../flib/flib.a(functionals.o): In function `pbec':<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1222: undefined reference<br>
to `xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1223: undefined reference<br>
to `xc_f90_gga_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1224: undefined reference<br>
to `xc_f90_func_end_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1226: undefined reference<br>
to `xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1227: undefined reference<br>
to `xc_f90_lda_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/functionals.f90:1228: undefined reference<br>
to `xc_f90_func_end_'<br>
../../flib/flib.a(metagga.o): In function `tpsscxc':<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:57: undefined reference to<br>
`xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:58: undefined reference to<br>
`xc_f90_mgga_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:60: undefined reference to<br>
`xc_f90_func_end_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:68: undefined reference to<br>
`xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:69: undefined reference to<br>
`xc_f90_mgga_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:71: undefined reference to<br>
`xc_f90_func_end_'<br>
../../flib/flib.a(metagga.o): In function `tb09cxc':<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:1415: undefined reference to<br>
`xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:1416: undefined reference to<br>
`xc_f90_mgga_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:1418: undefined reference to<br>
`xc_f90_func_end_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:1428: undefined reference to<br>
`xc_f90_func_init_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:1429: undefined reference to<br>
`xc_f90_mgga_exc_vxc_'<br>
/home/piyukr/espresso-5.1.2/flib/metagga.f90:1431: undefined reference to<br>
`xc_f90_func_end_'<br>
make[2]: *** [pw.x] Error 1<br>
make[2]: Leaving directory `/home/piyukr/espresso-5.1.2/PW/src'<br>
make[1]: *** [pw] Error 1<br>
make[1]: Leaving directory `/home/piyukr/espresso-5.1.2/PW'<br>
make: *** [pw] Error 1<br>
<br>
I am using intel compilers.<br>
<br>
Can anyone please tell me what is correct way to link libxc?<br>
Thanking You.<br>
<br>
Piyush Kumar,<br>
M.Tech. Student<br>
Indian Institute of Technology (IIT), Kanpur,<br>
India<br>
<br>
</div></div></blockquote>
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