[Pw_forum] Error in compiling QE with libxc

Wed Aug 19 15:57:48 CEST 2015

Dear Apsi,
Thanks for the reply. I installed libxc-2.1.2 and again compiled QE, with
the following changes in make.sys

MANUAL_DFLAGS  =
DFLAGS         =  -D__INTEL -D__FFTW -D__MPI -D__PARA *-D__LIBXC*
$(MANUAL_DFLAGS)
FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)
MODFLAGS       = -L/home/piyukr/Software/libxc-2.1.2/lib -lxcf90 -lxc
(This line has been added)

where /home/piyukr/Software/libxc-2.1.2 is the installation directory

I am still getting the same error. Can you please tell me which variable I
need to edit or add and with what values?

Thanking you,
Piyush

On Wed, Aug 19, 2015 at 6:18 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

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