Thank you, it is working
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From: users <users-bounces at lists.quantum-espresso.org> on behalf of users-request at lists.quantum-espresso.org <users-request at lists.quantum-espresso.org>
Sent: Tuesday, August 22, 2023 7:00 AM
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Subject: users Digest, Vol 193, Issue 20
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Today's Topics:
1. Quantum Espresso 7.2 with LibXC 6.2.2 (Collins Nganou)
2. Re: Quantum Espresso 7.2 with LibXC 6.2.2
(Fabrizio Ferrari Ruffino)
----------------------------------------------------------------------
Message: 1
Date: Mon, 21 Aug 2023 19:01:32 +0000
From: Collins Nganou <Collins_Nganou at cbu.ca>
To: "users at lists.quantum-espresso.org"
<users at lists.quantum-espresso.org>
Subject: [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2
Message-ID:
<YT3PR01MB57936F63EC93DD7695CBCAF3991EA at YT3PR01MB5793.CANPRD01.PROD.OUTLOOK.COM>
Content-Type: text/plain; charset="iso-8859-1"
Hello everyone,
I am trying to install quantum espresso(QE) with Libxc-6.2.2.
Following the procedure in the user manual or the suggestion of "Paolo and Takahiro" posted Tue Sep 6 06:08:38 CEST 2022 I fail to overcome the error in QE configuration (see below).
Libxc-6.2.2 was installed will the following configuration: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/libxc
and QE was: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/qe-7.2 --with-libxc=yes --with-libxc-prefix=/usr/local/libxc/lib
I received the following error message:
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory
checking for libxc... no (-I/usr/local/libxc/lib/include -L/usr/local/libxc/lib/lib -lxcf03 -lxc)
configure: error: Could not find required libxc library.
I check the CMakeLists.txt of QE, in principle it should detect the version of libxc-6.2.2 at the line
else()
message(FATAL_ERROR "Failed to find Libxc package (>=5.1.2) with Fortran enabled.")
endif()
of # LIBXC
I am looking for any suggestions thank you.
Albert Collins, PhD
Cape Breton University
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Message: 2
Date: Tue, 22 Aug 2023 09:49:32 +0000
From: Fabrizio Ferrari Ruffino <faferrar at sissa.it>
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2
Message-ID:
<PAWPR07MB927386F4EA0CB03AD9D6C5ECA51FA at PAWPR07MB9273.eurprd07.prod.outlook.com>
Content-Type: text/plain; charset="us-ascii"
Hello,
the file CMakeLists.txt is related to the CMake builder, which you are not using (you are using autotools), so it does not help. Try to change the configure option like this:
--with-libxc-prefix=/usr/local/libxc
so no /lib/
Also, if you need to use a libxc gga_x functional be aware of this:
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg43743.html
Cheers,
Fabrizio
CNR IOM
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Collins Nganou <Collins_Nganou at cbu.ca>
Sent: Monday, August 21, 2023 9:01 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2
Hello everyone,
I am trying to install quantum espresso(QE) with Libxc-6.2.2.
Following the procedure in the user manual or the suggestion of "Paolo and Takahiro" posted Tue Sep 6 06:08:38 CEST 2022 I fail to overcome the error in QE configuration (see below).
Libxc-6.2.2 was installed will the following configuration: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/libxc
and QE was: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/qe-7.2 --with-libxc=yes --with-libxc-prefix=/usr/local/libxc/lib
I received the following error message:
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory
checking for libxc... no (-I/usr/local/libxc/lib/include -L/usr/local/libxc/lib/lib -lxcf03 -lxc)
configure: error: Could not find required libxc library.
I check the CMakeLists.txt of QE, in principle it should detect the version of libxc-6.2.2 at the line
else()
message(FATAL_ERROR "Failed to find Libxc package (>=5.1.2) with Fortran enabled.")
endif()
of # LIBXC
I am looking for any suggestions thank you.
Albert Collins, PhD
Cape Breton University
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