[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
> >>
> >>
> >>
> >>
> -------------- next part --------------
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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
> -------------- next part --------------
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> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150820/2e6c1485/attachment-0001.html
>
> ------------------------------
>
> 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
> -------------- next part --------------
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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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> End of Pw_forum Digest, Vol 97, Issue 20
> ****************************************
>
--
Amreen Bano
Department of Physics,
Barkatullah University,
Bhopal-462 026
INDIA
+91-7805081167
banoamreen.7 at gmail.com
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