[Pw_forum] Pw_forum Digest, Vol 97, Issue 20

Amreen Bano banoamreen.7 at gmail.com
Thu Aug 20 12:09:44 CEST 2015


Dear all,

I am working on transport properties using wannier package. I have
performed its example of BaTiO3 successfully. But when I move onto my
material, scf and nscf run easily in which i have taken 4 4 4 k-point grid
in scf and the k points generated in scf output i put then in nscf input.
the same k points i put in xxx.win input and when i use wannie90.x -pp it
says non-syemmetric k-points neighbors. Can anyone help me a solution for
this.

Thanks in advance

On Thu, Aug 20, 2015 at 3:30 PM, <pw_forum-request at pwscf.org> wrote:

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> Today's Topics:
>
>    1. Error in compiling QE with libxc (Piyush Kumar)
>    2. Re: Error in compiling QE with libxc (Ari P Seitsonen)
>    3. Re: Error in compiling QE with libxc (Piyush Kumar)
>    4. Re: Error in compiling QE with libxc (Ari P Seitsonen)
>    5. Re: Error in compiling QE with libxc (Piyush Kumar)
>    6. S matrix not positive definite (chaitanya varma)
>    7. Re: Wrong k-string? in nscf+lelfield (Mojtaba Mirseraji)
>    8. Reply to all (Venkataramana Imandi)
>    9. Langevin dynamics (Venkataramana Imandi)
>   10. Re: relax of 216 atoms (cubic structure) (Yevgen Melikhov)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 19 Aug 2015 18:00:26 +0530
> From: Piyush Kumar <piyushkr1990 at gmail.com>
> Subject: [Pw_forum] Error in compiling QE with libxc
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAP1_1k+x9JNaV3j+KE=
> YePf+O4VJq20zobvSwRmg76BKfad9fw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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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> ------------------------------
>
> Message: 2
> Date: Wed, 19 Aug 2015 14:48:37 +0200 (CEST)
> From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> Subject: Re: [Pw_forum] Error in compiling QE with libxc
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <alpine.LSU.2.03.1508191443200.13289 at chem.uzh.ch>
> Content-Type: text/plain; charset="utf-8"
>
>
> 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 Sup?rieure (ENS), D?partement 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
> >
> >
>
> ------------------------------
>
> Message: 3
> Date: Wed, 19 Aug 2015 19:27:48 +0530
> From: Piyush Kumar <piyushkr1990 at gmail.com>
> Subject: Re: [Pw_forum] Error in compiling QE with libxc
> To: Ari Paavo Seitsonen <Ari.P.Seitsonen at iki.fi>,       PWSCF Forum
>         <pw_forum at pwscf.org>
> Message-ID:
>         <CAP1_1k+ARnPyjS2L61maB9f0U=
> 3stj3+W4Ave4pfXB3vHsj3xA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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 Sup?rieure (ENS), D?partement 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
> >>
> >>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150819/27a18026/attachment-0001.html
>
> ------------------------------
>
> Message: 4
> Date: Wed, 19 Aug 2015 16:22:27 +0200 (CEST)
> From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> Subject: Re: [Pw_forum] Error in compiling QE with libxc
> To: Piyush Kumar <piyushkr1990 at gmail.com>
> Cc: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <alpine.LSU.2.03.1508191620000.18755 at chem.uzh.ch>
> Content-Type: text/plain; charset="utf-8"
>
>
> Dear Piyush Kumar,
>
>    Why do you try to modify 'MODFLAGS', not 'LD_LIBS'? These are external
> routines, 'Modules/libxc.f90' only provides interfaces to them, if I see
> correctly.
>
>      Greetings,
>
>         apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>    Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>    Ecole Normale Sup?rieure (ENS), D?partement 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 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 Sup?rieure (ENS), D?partement 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
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
>
> ------------------------------
>
> Message: 5
> Date: Wed, 19 Aug 2015 20:42:11 +0530
> From: Piyush Kumar <piyushkr1990 at gmail.com>
> Subject: Re: [Pw_forum] Error in compiling QE with libxc
> To: Ari Paavo Seitsonen <Ari.P.Seitsonen at iki.fi>
> Cc: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAP1_1k+S=
> dfZpwgpbgbXGmCFqQLDgBnNJzV3fgK9_VU4cq7cMQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thanks a lot,
> I tried specifying the library in LD_LIBS as LD_LIBS =
> /home/piyukr/Software/libxc-2.1.2/lib/libxc.a and its working now.
>
>
>
> On Wed, Aug 19, 2015 at 7:52 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> wrote:
>
> >
> > Dear Piyush Kumar,
> >
> >   Why do you try to modify 'MODFLAGS', not 'LD_LIBS'? These are external
> > routines, 'Modules/libxc.f90' only provides interfaces to them, if I see
> > correctly.
> >
> >     Greetings,
> >
> >        apsi
> >
> >
> >
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> >   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi /
> http://www.iki.fi/~apsi/
> >   Ecole Normale Sup?rieure (ENS), D?partement 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 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 Sup?rieure (ENS), D?partement 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
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >>
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> ------------------------------
>
> Message: 6
> Date: Wed, 19 Aug 2015 15:51:32 +0000 (UTC)
> From: chaitanya varma <chvar81 at yahoo.co.in>
> Subject: [Pw_forum] S matrix not positive definite
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <1809178400.5466022.1439999492946.JavaMail.yahoo at mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear sir,I am trying to work on Ni-Zn ferrite regarding magnetic moment
> and band structure and DOS
> i used .cif file for writing atomic positions and wrote input filewhen i
> tried to run the code it is giving the following error
>
>
>
> ???? Error in routine cdiaghg (348):
> ???? S matrix not positive definite
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> ???? stopping ...
> i am attaching the input and output files for your kind reference.
> can anyone tell me where i did wrong?Thanks in advancewith kind regards
>
> Chaitanya Varma M ?Assistant professorDepartment of PhysicsGITGITAM
> UniversityVisakhapatnamIndia
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> ------------------------------
>
> Message: 7
> Date: Wed, 19 Aug 2015 21:29:01 +0430
> From: Mojtaba Mirseraji <quantum.pwscf at gmail.com>
> Subject: Re: [Pw_forum] Wrong k-string? in nscf+lelfield
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAPw9g86hTP02SvwDeWCtGZgk1ZQKmQse9avoo4iTeJ0+w9cdBA at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Dear All
>
> I have this error when I run this nscf input:
>
>  &CONTROL
>                  calculation = 'nscf' ,
>                  restart_mode = 'from_scratch' ,
>                  prefix= 'E',
>                  tstress = .true. ,
>                  tprnfor = .true. ,
>                  outdir='?',
>                  etot_conv_thr = 1.0E-6  ,
>                  forc_conv_thr = 1.0D-6 ,
>                  pseudo_dir = '?',
>                  lelfield= .true. ,
>                  lberry= .true. ,
>                  gdir= 3 ,
>                  nppstr= 25 ,
> /
>  &SYSTEM
>                         ibrav = 0,
>                       celldm(1)= ?,
>                        nat = 5,
>                        ntyp = 3,
>                     ecutwfc = 80.0 ,
>                     ecutrho = 800.0 ,
>                   occupations = 'fixed' ,
> /
>  &ELECTRONS
>                   conv_thr = 1.D-6 ,
>                   diago_full_acc = .TRUE.,
>                   efield_cart(1) = 0.0D0 ,
>                   efield_cart(2) = 0.0D0 ,
>                   efield_cart(3) = 0.00001D0 ,
> /
> ATOMIC_SPECIES
> O     15.9994  ?.UPF
> Ti    47.867      ?.UPF
> Ba    137.327    ?.UPF
> CELL_PARAMETERS {cubic}
> 1.00000000     0.00000000    0.0000000
> 0.00000000     1.00000000    0.0000000
> 0.00000000     0.00000000    1.0135088
> ATOMIC_POSITIONS {alat}
> O        0.000000000   0.500000000   0.497977245
> O        0.500000000   0.000000000   0.497977245
> O        0.500000000   0.500000000  -0.016512609
> Ti       0.500000000   0.500000000   0.525300320
> Ba       0.000000000   0.000000000   0.005257800
> K_POINTS {automatic}
> 2  2  2   1   1   1
>
>
>
> I have changed all numbers of this input file but this error appeared !!!!!
>
> Thanks
>
> Mojtaba
>
> On 8/8/15, David Foster <davidfoster751 at yahoo.com> wrote:
> > please provide your input file
> > Regards
> >
> > David Foster
> >
> > Ph.D. Student of Chemistry
> >
> > --------------------------------------------
> > On Fri, 8/7/15, Mojtaba Mirseraji <quantum.pwscf at gmail.com> wrote:
> >
> >  Subject: [Pw_forum] Wrong k-string? in nscf+lelfield
> >  To: Pw_forum at pwscf.org
> >  Date: Friday, August 7, 2015, 9:47 AM
> >
> >  Dear Users
> >
> >  I perform lelfield=.true. option in PWSCF (only in nscf) for
> >  berry
> >  calculations of polarization but unfortunately
> >  " Wrong k-string? "
> >  error is showed.
> >
> >  I do not know how to solve it
> >
> >  Regards
> >
> >  Mojtaba Mirseraji
> >  Ph.D. Candidate
> >  Theoretical Condensed Matter Physics
> >  Arak Univ.
> >  IRAN
> >  _______________________________________________
> >  Pw_forum mailing list
> >  Pw_forum at pwscf.org
> >  http://pwscf.org/mailman/listinfo/pw_forum
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
> ------------------------------
>
> Message: 8
> Date: Thu, 20 Aug 2015 09:55:17 +0530
> From: Venkataramana Imandi <venkataramana.imandi at gmail.com>
> Subject: [Pw_forum] Reply to all
> To: pw_forum at pwscf.org
> Cc: Ari.P.Seitsonen at iki.fi
> Message-ID:
>         <
> CAEJJhnuu2GfD5K6ixYcuAfFRdnZfo_fBUFgy+YTsSB106kCY2A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Paolo Giannozzi and Ari Paavo Seitsonen
>
>
>
> Thank you sir for your kind reply and sorry for delaying reply. I felt same
> thing while reading previous threads in pw_forum archives. According to
> suggestions given by Ari Paavo Seitsonen sir, I made all corrections and
> tried my level best. All trials lead to collapse of structure during
> Langevin dynamics.
>
> Best,
> Venkataramana
> PhD student
> IIT Bombay
>
> Langevin dynamics was implemented many years ago in QE, but I have never
> heard of anybody using it, nor seen any evidence that it works (or that it
> doesn't).
>
> Paolo
>
> On Mon, Aug 10, 2015 at 1:10 PM, Venkataramana Imandi
> <venkataramana.imandi at gmail.com
> <http://pwscf.org/mailman/listinfo/pw_forum>> wrote:
>
>
>
> Dear Sir/ Madam,
>
> I am using quantum espresso (version:5.1.2) for doing Langevin dynamics on
> Ethene molecules were kept top and bottom of silver oxide surface (total
> atoms: 37) running on Red Hat machine with serial and parallel process. In
> the output file, the coordinates of some of the atoms getting starred(***).
> In order to understand more about results, I tried with simple systems
> containing 2 Si atoms, the results shows that Langevin dynamics is working
> fine but the distance between two Si atoms goes on increasing (at the end
> of 100 md steps, the distance is 560 Angstroms). Moreover, herein Langevin
> dynamics is over-damped and the parameter of gamma (friction coefficient)
> is not mentioned anywhere in the input file description of pw.x related
> manual. Hence, I request you kindly suggest me how to perform Langevin
> calculations on my original system. Input file and starred(**) coordinates
> of my original system (output file) were attached.
>
>  &control
>     calculation='md',
>     prefix='ag_eth',
>     dt=20.D0,
>     nstep=50,
>   etot_conv_thr=1.0D-6,
>    forc_conv_thr=1.0D-5,
>    pseudo_dir = '/home/venkat/ORR1/PPS1'
>  /
> &system
>        ibrav=0,
>         nat=37,
>         ntyp=4,
>       ecutwfc = 30.0,
>     nosym=.true.,
>     occupations='smearing',
>     smearing='m-p',
>      degauss=0.03,
>     tot_charge=1.0
> /
> &electrons
>        electron_maxstep=2000,
>       diagonalization='david',
>        mixing_beta = 0.3,
>         conv_thr =  1.0D-6,
>        scf_must_converge=.false.
> /
> &ions
> pot_extrapolation = 'second_order',
> wfc_extrapolation = 'second_order',
> ion_dynamics='langevin',
> tempw=300.D0,
> nraise=1
>  /
> ATOMIC_SPECIES
> C       12.0107 C.pbe-rrkjus.UPF
> H       1.00794 H.pbe-rrkjus.UPF
> O       15.9994 O.pbe-rrkjus.UPF
> Ag     107.8682 Ag.pbe-d-rrkjus.UPF
>
> CELL_PARAMETERS {angstrom}
> 7.8980000000     0.0000000000     0.0000000000
> 0.0000000000     7.8980000000     0.0000000000
> 0.0000000000     0.0000000000     9.7479000000
>
> ATOMIC_POSITIONS {angstrom}
>
>  C     3.674759         2.942993        -3.493103
>  H     4.121990         3.816735        -4.007690
>  H     4.121990         2.069251        -4.007690
>  C     2.211227         2.942993        -3.493103
>  H     1.763996         3.816735        -4.007690
>  H     1.763996         2.069251        -4.007690
>  O     0.000000         0.000000        -2.719012
> Ag     4.448147         4.449893        -1.919012
> Ag     4.448147         1.436093        -1.919012
> Ag     1.437838         4.449893        -1.919012
> Ag     1.437838         1.436093        -1.919012
> Ag     2.942993         2.942993         0.000000
> Ag     2.942993         0.000000         0.000000
> Ag     0.000000         2.942993         0.000000
> Ag     0.000000         0.000000         0.000000
> Ag     1.437838         1.436093         1.919012
> Ag     1.437838         4.449893         1.919012
> Ag     4.448147         1.436093         1.919012
> Ag     4.448147         4.449893         1.919012
>  O     0.000000         0.000000         2.719012
>  C     3.674759         2.942993         3.493103
>  H     4.121990         3.816735         4.007690
>  H     4.121990         2.069251         4.007690
>  C     2.211227         2.942993         3.493103
>  H     1.763996         3.816735         4.007690
>  H     1.763996         2.069251         4.007690
>  O     0.000000         5.885983        -2.719012
> Ag     2.942993         5.885983         0.000000
> Ag     0.000000         5.885983         0.000000
>  O     0.000000         5.885983         2.719012
>  O     5.885983         0.000000        -2.719012
> Ag     5.885983         2.942993         0.000000
> Ag     5.885983         0.000000         0.000000
>  O     5.885983         0.000000         2.719012
>  O     5.885983         5.885983        -2.719012
> Ag     5.885983         5.885983         0.000000
>  O     5.885983         5.885983         2.719012
>
> K_POINTS {gamma}
>
> A BIT of OUTPUT FILE
>
> ATOMIC_POSITIONS (angstrom)
> C       23.936881089   5.854758432   2.384283563
> H        5.319738992   3.101932011  -2.806230409
> H        5.032723666   3.366896985  -3.263624443
> C      -19.193958442  -0.839672619  -8.633281572
> H        2.840673809   3.320817821  -3.598829264
> H        2.259010092   3.506469010  -4.024573435
> O        3.200827481   3.891444136  -5.674056522
> Ag      -2.799093034   8.698187934   0.392246441
> Ag       6.216802688   0.615454519  -1.827886947
> Ag      -1.094861601   5.714331653  -3.826763750
> Ag      -0.821908140  -7.523290040  -8.937996255
> Ag       7.394141127   8.391763262   7.199208896
> Ag      66.2293865871065.326804153 192.584344197
> Ag    4515.057117298 369.600932228 188.645687521
> Ag     395.079974228 976.555500510  23.641381229
> Ag      -0.868373165   1.254442767  -0.725095564
> Ag       0.598543920   4.290748028   1.130598433
> Ag       3.451303546   0.003835176  -2.147641351
> Ag       4.967046204   4.664900169   1.274377193
> O        4.154896086   3.538399188   4.404896973
> C      399.041692489-175.281493613-563.071390643
> H        3.281002088   3.892508380   4.191590229
> H        5.590682748   1.083007852   4.528641700
> C     -206.161786136-122.423501782 -55.021382542
> H        0.246549207   5.329189077   3.491183253
> H        1.659499381   1.418695757   3.087580955
> O      -19.384256566  28.168644116  11.242605036
> Ag     -75.320660159**************-197.570811974
> Ag     561.119359654-921.736664610  96.273929826
> O        0.652654857   4.794099697   2.674333108
> O        0.725736992   1.497121799  -3.145265492
> Ag    ************** -53.851744674 435.559732159
> Ag     -59.3881630261875.893021868 -68.801534006
> O        4.092070388   0.327775217   7.087480811
> O        1.475113672   4.942700103  -3.552674785
> Ag    -847.347981606************** -58.746720826
> O        5.344579864   2.986191369   5.581658260
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> ------------------------------
>
> Message: 9
> Date: Thu, 20 Aug 2015 10:10:35 +0530
> From: Venkataramana Imandi <venkataramana.imandi at gmail.com>
> Subject: [Pw_forum] Langevin dynamics
> To: p.giannozzi at gmail.com
> Cc: pw_forum at pwscf.org
> Message-ID:
>         <
> CAEJJhntF50S6PqPhMWkoSrm8N4nDUOkyTy22mMJSBWtDySU12A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Paolo Giannozzi sir,
>
>
>
> Thank you sir for your kind reply and sorry for delaying reply. I felt same
> thing while reading previous threads in pw_forum archives. According to
> suggestions given by Ari Paavo Seitsonen sir, I made all corrections and
> tried my level best. All trials lead to collapse of structure during
> Langevin dynamics.
>
> Best,
> Venkataramana
> PhD student
> IIT Bombay
>
> Langevin dynamics was implemented many years ago in QE, but I have never
> heard of anybody using it, nor seen any evidence that it works (or that it
> doesn't).
>
> Paolo
>
> On Mon, Aug 10, 2015 at 1:10 PM, Venkataramana Imandi
> <venkataramana.imandi at gmail.com
> <http://pwscf.org/mailman/listinfo/pw_forum>> wrote:
>
>
>
> Dear Sir/ Madam,
>
> I am using quantum espresso (version:5.1.2) for doing Langevin dynamics on
> Ethene molecules were kept top and bottom of silver oxide surface (total
> atoms: 37) running on Red Hat machine with serial and parallel process. In
> the output file, the coordinates of some of the atoms getting starred(***).
> In order to understand more about results, I tried with simple systems
> containing 2 Si atoms, the results shows that Langevin dynamics is working
> fine but the distance between two Si atoms goes on increasing (at the end
> of 100 md steps, the distance is 560 Angstroms). Moreover, herein Langevin
> dynamics is over-damped and the parameter of gamma (friction coefficient)
> is not mentioned anywhere in the input file description of pw.x related
> manual. Hence, I request you kindly suggest me how to perform Langevin
> calculations on my original system. Input file and starred(**) coordinates
> of my original system (output file) were attached.
>
>  &control
>     calculation='md',
>     prefix='ag_eth',
>     dt=20.D0,
>     nstep=50,
>   etot_conv_thr=1.0D-6,
>    forc_conv_thr=1.0D-5,
>    pseudo_dir = '/home/venkat/ORR1/PPS1'
>  /
> &system
>        ibrav=0,
>         nat=37,
>         ntyp=4,
>       ecutwfc = 30.0,
>     nosym=.true.,
>     occupations='smearing',
>     smearing='m-p',
>      degauss=0.03,
>     tot_charge=1.0
> /
> &electrons
>        electron_maxstep=2000,
>       diagonalization='david',
>        mixing_beta = 0.3,
>         conv_thr =  1.0D-6,
>        scf_must_converge=.false.
> /
> &ions
> pot_extrapolation = 'second_order',
> wfc_extrapolation = 'second_order',
> ion_dynamics='langevin',
> tempw=300.D0,
> nraise=1
>  /
> ATOMIC_SPECIES
> C       12.0107 C.pbe-rrkjus.UPF
> H       1.00794 H.pbe-rrkjus.UPF
> O       15.9994 O.pbe-rrkjus.UPF
> Ag     107.8682 Ag.pbe-d-rrkjus.UPF
>
> CELL_PARAMETERS {angstrom}
> 7.8980000000     0.0000000000     0.0000000000
> 0.0000000000     7.8980000000     0.0000000000
> 0.0000000000     0.0000000000     9.7479000000
>
> ATOMIC_POSITIONS {angstrom}
>
>  C     3.674759         2.942993        -3.493103
>  H     4.121990         3.816735        -4.007690
>  H     4.121990         2.069251        -4.007690
>  C     2.211227         2.942993        -3.493103
>  H     1.763996         3.816735        -4.007690
>  H     1.763996         2.069251        -4.007690
>  O     0.000000         0.000000        -2.719012
> Ag     4.448147         4.449893        -1.919012
> Ag     4.448147         1.436093        -1.919012
> Ag     1.437838         4.449893        -1.919012
> Ag     1.437838         1.436093        -1.919012
> Ag     2.942993         2.942993         0.000000
> Ag     2.942993         0.000000         0.000000
> Ag     0.000000         2.942993         0.000000
> Ag     0.000000         0.000000         0.000000
> Ag     1.437838         1.436093         1.919012
> Ag     1.437838         4.449893         1.919012
> Ag     4.448147         1.436093         1.919012
> Ag     4.448147         4.449893         1.919012
>  O     0.000000         0.000000         2.719012
>  C     3.674759         2.942993         3.493103
>  H     4.121990         3.816735         4.007690
>  H     4.121990         2.069251         4.007690
>  C     2.211227         2.942993         3.493103
>  H     1.763996         3.816735         4.007690
>  H     1.763996         2.069251         4.007690
>  O     0.000000         5.885983        -2.719012
> Ag     2.942993         5.885983         0.000000
> Ag     0.000000         5.885983         0.000000
>  O     0.000000         5.885983         2.719012
>  O     5.885983         0.000000        -2.719012
> Ag     5.885983         2.942993         0.000000
> Ag     5.885983         0.000000         0.000000
>  O     5.885983         0.000000         2.719012
>  O     5.885983         5.885983        -2.719012
> Ag     5.885983         5.885983         0.000000
>  O     5.885983         5.885983         2.719012
>
> K_POINTS {gamma}
>
> A BIT of OUTPUT FILE
>
> ATOMIC_POSITIONS (angstrom)
> C       23.936881089   5.854758432   2.384283563
> H        5.319738992   3.101932011  -2.806230409
> H        5.032723666   3.366896985  -3.263624443
> C      -19.193958442  -0.839672619  -8.633281572
> H        2.840673809   3.320817821  -3.598829264
> H        2.259010092   3.506469010  -4.024573435
> O        3.200827481   3.891444136  -5.674056522
> Ag      -2.799093034   8.698187934   0.392246441
> Ag       6.216802688   0.615454519  -1.827886947
> Ag      -1.094861601   5.714331653  -3.826763750
> Ag      -0.821908140  -7.523290040  -8.937996255
> Ag       7.394141127   8.391763262   7.199208896
> Ag      66.2293865871065.326804153 192.584344197
> Ag    4515.057117298 369.600932228 188.645687521
> Ag     395.079974228 976.555500510  23.641381229
> Ag      -0.868373165   1.254442767  -0.725095564
> Ag       0.598543920   4.290748028   1.130598433
> Ag       3.451303546   0.003835176  -2.147641351
> Ag       4.967046204   4.664900169   1.274377193
> O        4.154896086   3.538399188   4.404896973
> C      399.041692489-175.281493613-563.071390643
> H        3.281002088   3.892508380   4.191590229
> H        5.590682748   1.083007852   4.528641700
> C     -206.161786136-122.423501782 -55.021382542
> H        0.246549207   5.329189077   3.491183253
> H        1.659499381   1.418695757   3.087580955
> O      -19.384256566  28.168644116  11.242605036
> Ag     -75.320660159**************-197.570811974
> Ag     561.119359654-921.736664610  96.273929826
> O        0.652654857   4.794099697   2.674333108
> O        0.725736992   1.497121799  -3.145265492
> Ag    ************** -53.851744674 435.559732159
> Ag     -59.3881630261875.893021868 -68.801534006
> O        4.092070388   0.327775217   7.087480811
> O        1.475113672   4.942700103  -3.552674785
> Ag    -847.347981606************** -58.746720826
> O        5.344579864   2.986191369   5.581658260
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> ------------------------------
>
> Message: 10
> Date: Thu, 20 Aug 2015 07:14:50 +0000 (UTC)
> From: Yevgen Melikhov <melikhovyy at yahoo.com>
> Subject: Re: [Pw_forum] relax of 216 atoms (cubic structure)
> To: Paolo Giannozzi <p.giannozzi at gmail.com>, PWSCF Forum
>         <pw_forum at pwscf.org>
> Message-ID:
>         <2130001740.7981590.1440054890966.JavaMail.yahoo at mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thank you, Paolo!
>
> I am trying these things right now. Lets see how this will work out!
> At the same time, I decided to use PBEsol downloaded from
> http://theossrv1.epfl.ch/Main/PseudopotentialsIs there a reason why
> PBEsol for Ga and As are available
> http://www.quantum-espresso.org/pseudopotentials/ but not for Mn?
>
> Best regards,Yevgen.
>
>
>
>       From: Paolo Giannozzi <p.giannozzi at gmail.com>Sent: Saturday, 15
> August 2015, 10:21
> Increase smearing: 0.0005 is very small. Don't use diagonalization='cg'
> unless you have a good reason to.
>
> Paolo
>
>
> On Wed, Aug 5, 2015 at 2:42 PM, Yevgen Melikhov <melikhovyy at yahoo.com>
> wrote:
>
>
>
> Dear all users of QE,?I am trying to relax GaAs doped with alittle bit of
> Mn and with some point defects and, of course, I have someproblems in doing
> that.?In order to construct my initial structureI took cubic cell GaAs with
> 8 atoms and translated it: (I) 3x2x2 to produce a structurewith 96 atoms
> and (II) 3x3x3 to produce a structure with 216 atoms. After thatI
> substitute Ga with Mn (where necessary) and introduce point defects
> (wherenecessary). ?The structure with 96 atoms (sometimes 94or 95 depending
> on the problem) with GAMMA point relaxes quite well (please seethe attached
> input file). ?However, I could not relax the structurewith 216 atoms
> (sometimes 214 or 215) (please see the attached input and output files).
> ?If I choose GAMMA point only (that is, ofcourse, what I wanted to speed up
> calculations), the error is:%%%%%%%%%%%%%%%%%%%%%%%Error in routine efermig
> (1):Internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%which usually
> happens in the SCF iteration#2 of th
>  e first BFGS cycle.After checking the forum and playing withthe
> parameters I decided to increase the number of k-point. ?If I choose more
> k-points (as in the attachedfile), the SCF cannot converge (usually this
> happens within the second orsometimes third BFGS cycle) for 70-100 cycles
> and, due to time limit on thecluster, the job is not finished. I tried to
> restart the job but the problem,in my opinion, is not in having not enough
> time to finish SCF calculations but ratherin oscillations of the scf
> accuracy (please see the extracted parts of the output file). The first
> BFGS cycle usually is convergedwithin 10-20 SCF cycles.?Is my assumption
> that I need to changeconv_thr to lager values correct: the number of atoms
> doubled (96 vs216), so is the energy (-10300 Ry vs -23000 Ry), and
> therefore, at least I needto double the conv_thr (currently it is at its
> default value 1.0D-6)? For sucha big system may I even increase it further
> 1.0D-4??Thank you in advance for anyhints/comments!
>  ?Yevgen Melikhov?Lab of X-ray and Electron MicroscopyResearc!
>  hInstitu
> te of Physics, PASWarsaw, Poland
>
>
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>



-- 
Amreen Bano
Department of Physics,
Barkatullah University,
Bhopal-462 026
INDIA
+91-7805081167
banoamreen.7 at gmail.com
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