[QE-users] [SPAM] Dielectric function and absorption with Lanczos

2023-04-21 Thread José Xavier via users 
Dear QE users, 
I have to calculate the optical properties of a silicon unit cell, but I'm 
completely new to it.. 

I performed the SCF calculation with gamma K points (as in the hands on: 
https://gitlab.com/QEF/q-e/-/tree/develop/TDDFPT/examples/example02), and the 
Lanczos calculation with the following parameters: 

_input
prefix = 'silicon'
outdir = './outdir'
/

_control
itermax = 1000
ipol = 4
/

After, I ran the Turbo_Spectrum which created the silicon.plot_S and the 
plot_chi. 
I would like to plot the absorption data for the directions [001] [010] [100], 
what should I do to get the data to create these plots?
Besides, Where can I find the real and imaginary parts of the dielectric 
function in the files created to plot these data?
Thanks for your help!

José XavierUFRN
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

2023-04-21 Thread Iurii TIMROV via users 
Dear Quantum ESPRESSO community,

We are happy to announce a new edition of the “Advanced Quantum ESPRESSO 
school: Hubbard and Koopmans functionals from linear response” that is being 
organized (fully in presence) in Pavia - Italy, from August 28th to September 
1st. This is the second school on the topic after a very successful and 
exciting first edition held (virtually) in 2022.

Dates: 28 August - 1 September 2023
Format: In person
Location: University of Pavia (Italy)
Deadline for applications: 21st May 2023
Sponsors: Psi-k, CECAM, MaX, NCCR MARVEL
Website of the event:  
https://sites.google.com/view/hubbard-koopmans-2023/home
Applications: https://sites.google.com/view/hubbard-koopmans-2023/apply
The goal of the school is to introduce PhD students, postdocs, and junior 
scientists to the use of advanced functionals, such as extended Hubbard and 
Koopmans, aimed at modelling complex materials and properties.The school will 
cover a variety of topics, including:

  *   Density functional theory, density functional perturbation theory and 
some of their applications
  *   Hubbard and Koopmans functionals, theoretical framework and applications
  *   AiiDA as a computational infrastructure for high-throughput and automated 
simulations
The 4.5 days program will be articulated in theoretical lectures (mornings), 
hands-on tutorials using theQuantum ESPRESSO  and 
AiiDA software platforms (afternoons), and keynote lectures.
For any questions, reach us at: 
hubbard.koopm...@gmail.com

Keynote speakers:
Maria 
Hellgren
 (Sorbonne Université, France)
Matteo Calandra 
(University of Trento, Italy)
Silvia Picozzi 
(CNR-SPIN, Italy)
Davide Sangalli (Istituto 
di Struttura della materia (ISM -CNR), Italy)
Ivano Castelli (DTU, 
Denmark)

Lecturers:
Paolo Giannozzi 
(University of Udine, Italy)
Davide Ceresoli 
(University of Milan, Italy)
Nicola Marzari (EPFL and PSI, 
Switzerland)
Pietro Delugas (SISSA, Italy)
Guido Fratesi (University of 
Milan, Italy)
Antimo Marrazzo (University of Trieste, Italy)
Stefano de Gironcoli (SISSA, 
Italy)
Samuel Poncé (UCLouvain, Belgium)
Lorenzo Monacelli (EPFL, 
Switzerland)
Andrea Floris (Lincoln University, UK)
Ismaila Dabo (Penn State 
University, USA)
Marija Stojkovic (EPFL, 
Switzerland)
Edward Linscott (EPFL, Switzerland)
Christopher Sewell (EPFL, 
Switzerland)
Iurii Timrov (EPFL, Switzerland)
Nicola Colonna (PSI, 
Switzerland)
Andrea Ferretti (CNR Modena, Italy)
Matteo Cococcioni 
(University of Pavia, Italy)

The organizers,
Matteo Cococcioni, Nicola Colonna, Iurii Timrov, and Andrea Ferretti
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] QE-GPU and libxc compile error

2023-04-21 Thread Fabrizio Ferrari Ruffino 
Hi Michele,
which version of Libxc did you use?
I suspect you are using the develop one, for which compatibility with QE cannot 
be ensured, for obvious reasons.
I recommend you tu use the latest release, e.g. 6.1.0
Best,
Fabrizio

CNR-IOM

From: users  on behalf of Michele Re 
Fiorentin 
Sent: Friday, April 21, 2023 1:04 PM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] QE-GPU and libxc compile error

Hi Lorenzo,

Thank you! Yes, the system satisfies all prerequisites: m4 is present and git 
version is 2.18.
Best,


Michele


--
Michele Re Fiorentin, PhD

Department of Applied Science and Technology (DISAT)
Politecnico di Torino
corso Duca degli Abruzzi 24, 10129 Torino (Italy)
tel: +39 0110904333

On 21 Apr 2023, at 12:51, Lorenzo Bastonero 
mailto:lbast...@uni-bremen.de>> wrote:

Dear Michele,

If I am not mistaken, as from QE v.7.0 you would need to have git v.2.13 or 
later (see here). 
Could you check if this applies to you?
I had a similar error when compiling with an older version of git. Plus, also 
make sure you have the m4 package installed.

Let me know if that helps,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 21 apr 2023, alle ore 12:28, Michele Re Fiorentin 
mailto:michele.refioren...@polito.it>> ha 
scritto:

Dear QE developers and users,

I’m trying to install QE on a GPU-accelerated system (M100) while linking it to 
libxc. I’ve compiled both libxc (version 7.0.0) and QE (version 7.2) with the 
same compilers and libraries:

LIBXC:  ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort 
--prefix=/m100/home/userexternal/mrefiore/libxc

QE: ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort 
--enable-openmp --with-cuda=/cineca/prod/opt/compilers/cuda/11.0/none 
--with-cuda-runtime=11.0 --with-cuda-cc=70 --with-scalapack=no 
--enable-cuda-env-check=no --with-libxc=yes 
--with-libxc-prefix=/m100/home/userexternal/mrefiore/libxc 
--with-libxc-include=/m100/home/userexternal/mrefiore/libxc/include

Libxc compiles very well without problems.
QE configure runs smoothly, the library is found and the linker does not 
complain.
However, when compiling pw I get the following error

make[1]: Entering directory 
'/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
mpipgifort -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA 
-D__FFTW3 -D__LIBXC -D__MPI  -Mcuda=cc70,cuda11.0 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/include -acc 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src -I. 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//include 
-I/cineca/prod/opt/libraries/fftw/3.3.8/gnu--8.4.0/include 
-I/m100/home/userexternal/mrefiore/libxc/include 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//upflib -c 
dft_setting_routines.f90
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared 
(dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared 
(dft_setting_routines.f90)
 0 inform,   0 warnings,   2 severes, 0 fatal for matching_shortids
NVFORTRAN-S-0038-Symbol, xc_family_hyb_lda, has not been explicitly declared 
(dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared 
(dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared 
(dft_setting_routines.f90)
 0 inform,   0 warnings,   3 severes, 0 fatal for xclib_set_auxiliary_flags
make[1]: *** [../make.inc:16: dft_setting_routines.o] Error 2
make[1]: Leaving directory '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
make: *** [Makefile:206: librxc] Error 1


Clearly the compilation fails. I can’t figure out how to solve the issues with 
those symbols “not declared”. Is it a compiler incompatibility?
Any help would be much appreciated!


Michele




--
Michele Re Fiorentin, PhD

Department of Applied Science and Technology (DISAT)
Politecnico di Torino
corso Duca degli Abruzzi 24, 10129 Torino (Italy)
tel: +39 0110904333

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu)
users mailing list

Re: [QE-users] QE-GPU and libxc compile error

2023-04-21 Thread Michele Re Fiorentin 
Hi Lorenzo,

Thank you! Yes, the system satisfies all prerequisites: m4 is present and git 
version is 2.18.
Best,


Michele


--
Michele Re Fiorentin, PhD

Department of Applied Science and Technology (DISAT)
Politecnico di Torino
corso Duca degli Abruzzi 24, 10129 Torino (Italy)
tel: +39 0110904333

On 21 Apr 2023, at 12:51, Lorenzo Bastonero 
mailto:lbast...@uni-bremen.de>> wrote:

Dear Michele,

If I am not mistaken, as from QE v.7.0 you would need to have git v.2.13 or 
later (see here). 
Could you check if this applies to you?
I had a similar error when compiling with an older version of git. Plus, also 
make sure you have the m4 package installed.

Let me know if that helps,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 21 apr 2023, alle ore 12:28, Michele Re Fiorentin 
mailto:michele.refioren...@polito.it>> ha 
scritto:

Dear QE developers and users,

I’m trying to install QE on a GPU-accelerated system (M100) while linking it to 
libxc. I’ve compiled both libxc (version 7.0.0) and QE (version 7.2) with the 
same compilers and libraries:

LIBXC:  ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort 
--prefix=/m100/home/userexternal/mrefiore/libxc

QE: ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort 
--enable-openmp --with-cuda=/cineca/prod/opt/compilers/cuda/11.0/none 
--with-cuda-runtime=11.0 --with-cuda-cc=70 --with-scalapack=no 
--enable-cuda-env-check=no --with-libxc=yes 
--with-libxc-prefix=/m100/home/userexternal/mrefiore/libxc 
--with-libxc-include=/m100/home/userexternal/mrefiore/libxc/include

Libxc compiles very well without problems.
QE configure runs smoothly, the library is found and the linker does not 
complain.
However, when compiling pw I get the following error

make[1]: Entering directory 
'/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
mpipgifort -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA 
-D__FFTW3 -D__LIBXC -D__MPI  -Mcuda=cc70,cuda11.0 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/include -acc 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src -I. 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//include 
-I/cineca/prod/opt/libraries/fftw/3.3.8/gnu--8.4.0/include 
-I/m100/home/userexternal/mrefiore/libxc/include 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//upflib -c 
dft_setting_routines.f90
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared 
(dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared 
(dft_setting_routines.f90)
 0 inform,   0 warnings,   2 severes, 0 fatal for matching_shortids
NVFORTRAN-S-0038-Symbol, xc_family_hyb_lda, has not been explicitly declared 
(dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared 
(dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared 
(dft_setting_routines.f90)
 0 inform,   0 warnings,   3 severes, 0 fatal for xclib_set_auxiliary_flags
make[1]: *** [../make.inc:16: dft_setting_routines.o] Error 2
make[1]: Leaving directory '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
make: *** [Makefile:206: librxc] Error 1


Clearly the compilation fails. I can’t figure out how to solve the issues with 
those symbols “not declared”. Is it a compiler incompatibility?
Any help would be much appreciated!


Michele




--
Michele Re Fiorentin, PhD

Department of Applied Science and Technology (DISAT)
Politecnico di Torino
corso Duca degli Abruzzi 24, 10129 Torino (Italy)
tel: +39 0110904333

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu)
users mailing list 
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___

Re: [QE-users] QE-GPU and libxc compile error

2023-04-21 Thread Lorenzo Bastonero 
Dear Michele,

If I am not mistaken, as from QE v.7.0 you would need to have git v.2.13 or 
later (see here ). 
Could you check if this applies to you?
I had a similar error when compiling with an older version of git. Plus, also 
make sure you have the m4 package installed.

Let me know if that helps,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

> Il giorno 21 apr 2023, alle ore 12:28, Michele Re Fiorentin 
>  ha scritto:
> 
> Dear QE developers and users,
> 
> I’m trying to install QE on a GPU-accelerated system (M100) while linking it 
> to libxc. I’ve compiled both libxc (version 7.0.0) and QE (version 7.2) with 
> the same compilers and libraries:
> 
> LIBXC:  ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort 
> --prefix=/m100/home/userexternal/mrefiore/libxc
> 
> QE: ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort 
> --enable-openmp --with-cuda=/cineca/prod/opt/compilers/cuda/11.0/none 
> --with-cuda-runtime=11.0 --with-cuda-cc=70 --with-scalapack=no 
> --enable-cuda-env-check=no --with-libxc=yes 
> --with-libxc-prefix=/m100/home/userexternal/mrefiore/libxc 
> --with-libxc-include=/m100/home/userexternal/mrefiore/libxc/include
> 
> Libxc compiles very well without problems.
> QE configure runs smoothly, the library is found and the linker does not 
> complain. 
> However, when compiling pw I get the following error
> 
> make[1]: Entering directory 
> '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
> mpipgifort -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI 
> -D__CUDA -D__FFTW3 -D__LIBXC -D__MPI  -Mcuda=cc70,cuda11.0 
> -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src 
> -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/include 
> -acc -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src 
> -I. -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//include 
> -I/cineca/prod/opt/libraries/fftw/3.3.8/gnu--8.4.0/include 
> -I/m100/home/userexternal/mrefiore/libxc/include 
> -I/m100/home/userexternal/mrefiore/qe-7.1_libxc//upflib -c 
> dft_setting_routines.f90
> NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared 
> (dft_setting_routines.f90)
> NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared 
> (dft_setting_routines.f90)
>  0 inform,   0 warnings,   2 severes, 0 fatal for matching_shortids
> NVFORTRAN-S-0038-Symbol, xc_family_hyb_lda, has not been explicitly declared 
> (dft_setting_routines.f90)
> NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared 
> (dft_setting_routines.f90)
> NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared 
> (dft_setting_routines.f90)
>  0 inform,   0 warnings,   3 severes, 0 fatal for xclib_set_auxiliary_flags
> make[1]: *** [../make.inc:16: dft_setting_routines.o] Error 2
> make[1]: Leaving directory 
> '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
> make: *** [Makefile:206: librxc] Error 1
> 
> 
> Clearly the compilation fails. I can’t figure out how to solve the issues 
> with those symbols “not declared”. Is it a compiler incompatibility? 
> Any help would be much appreciated!
> 
> 
> Michele
> 
> 
> 
> 
> --
> Michele Re Fiorentin, PhD
> 
> Department of Applied Science and Technology (DISAT) 
> Politecnico di Torino 
> corso Duca degli Abruzzi 24, 10129 Torino (Italy)
> tel: +39 0110904333
> 
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] 回复: Effective mass and the unit of k

2023-04-21 Thread jiale shen 
Thank you very much for solving my confusion. I'm really using a Cartesian 
coordinate system. Thank you!!!

发件人: Ramesh Kumar Kamadurai
发送时间: 2023年4月19日 2:22
收件人: Quantum ESPRESSO users Forum; 
shenjiale...@outlook.com
主题: Re: [QE-users] Effective mass and the unit of k

Dear Jiale Shen
If i understand your question correctly you are asking why the following 
k-point values neither matches 1/A nor 2*pi/A. ?
k-vaspkit k-vasprun.xml k-QE 1/A 2pi/A ? 0 0 0 0.019 0.00302 0.0174 0.038 
0.00605 0.0347 0.05699 0.00907 0.0521 0.07599 0.01209 0.0694 0.09499 0.01512 
0.0868 0.11399 0.01814 0.1042 0.13299 0.02117 0.1215 0.15198 0.02419 0.1389 
0.17098 0.02721 0.1562 0.18998 0.03024 0.1736 0.20898 0.03326 0.191 0.22798 
0.03628 0.2083 0.24697 0.03931 0.2257 0.26597 0.04233 0.243.
 check your  scf input file whether atom positions are given in cartesian 
coordinates. If this is correct then what you have here in the 3rd column is 
the magnitude of the k-vector given in 1/A units and not necessarily the same 
as your first column. If you have used the atom positions of both VASP and QE 
using the same units then these k-points will match.

Regards
Ramesh Kumar
Assistant Professor
GITAM University, India

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] QE-GPU and libxc compile error

2023-04-21 Thread Michele Re Fiorentin 
Dear QE developers and users,

I’m trying to install QE on a GPU-accelerated system (M100) while linking it to 
libxc. I’ve compiled both libxc (version 7.0.0) and QE (version 7.2) with the 
same compilers and libraries:

LIBXC:  ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort 
--prefix=/m100/home/userexternal/mrefiore/libxc

QE: ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort 
--enable-openmp --with-cuda=/cineca/prod/opt/compilers/cuda/11.0/none 
--with-cuda-runtime=11.0 --with-cuda-cc=70 --with-scalapack=no 
--enable-cuda-env-check=no --with-libxc=yes 
--with-libxc-prefix=/m100/home/userexternal/mrefiore/libxc 
--with-libxc-include=/m100/home/userexternal/mrefiore/libxc/include

Libxc compiles very well without problems.
QE configure runs smoothly, the library is found and the linker does not 
complain. 
However, when compiling pw I get the following error

make[1]: Entering directory 
'/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
mpipgifort -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp -D__PGI -D__CUDA 
-D__FFTW3 -D__LIBXC -D__MPI  -Mcuda=cc70,cuda11.0 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/include -acc 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//external/devxlib/src -I. 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//include 
-I/cineca/prod/opt/libraries/fftw/3.3.8/gnu--8.4.0/include 
-I/m100/home/userexternal/mrefiore/libxc/include 
-I/m100/home/userexternal/mrefiore/qe-7.1_libxc//upflib -c 
dft_setting_routines.f90
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared 
(dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared 
(dft_setting_routines.f90)
  0 inform,   0 warnings,   2 severes, 0 fatal for matching_shortids
NVFORTRAN-S-0038-Symbol, xc_family_hyb_lda, has not been explicitly declared 
(dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_gga, has not been explicitly declared 
(dft_setting_routines.f90)
NVFORTRAN-S-0038-Symbol, xc_family_hyb_mgga, has not been explicitly declared 
(dft_setting_routines.f90)
  0 inform,   0 warnings,   3 severes, 0 fatal for xclib_set_auxiliary_flags
make[1]: *** [../make.inc:16: dft_setting_routines.o] Error 2
make[1]: Leaving directory '/m100/home/userexternal/mrefiore/qe-7.1_libxc/XClib'
make: *** [Makefile:206: librxc] Error 1


Clearly the compilation fails. I can’t figure out how to solve the issues with 
those symbols “not declared”. Is it a compiler incompatibility? 
Any help would be much appreciated!


Michele




--
Michele Re Fiorentin, PhD
 
Department of Applied Science and Technology (DISAT) 
Politecnico di Torino 
corso Duca degli Abruzzi 24, 10129 Torino (Italy)
tel: +39 0110904333

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users