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Thank you, it is working<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of users-request@lists.quantum-espresso.org <users-request@lists.quantum-espresso.org><br>
<b>Sent:</b> Tuesday, August 22, 2023 7:00 AM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> users Digest, Vol 193, Issue 20</font>
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Today's Topics:<br>
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1. Quantum Espresso 7.2 with LibXC 6.2.2 (Collins Nganou)<br>
2. Re: Quantum Espresso 7.2 with LibXC 6.2.2<br>
(Fabrizio Ferrari Ruffino)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 21 Aug 2023 19:01:32 +0000<br>
From: Collins Nganou <Collins_Nganou@cbu.ca><br>
To: "users@lists.quantum-espresso.org"<br>
<users@lists.quantum-espresso.org><br>
Subject: [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2<br>
Message-ID:<br>
<YT3PR01MB57936F63EC93DD7695CBCAF3991EA@YT3PR01MB5793.CANPRD01.PROD.OUTLOOK.COM><br>
<br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hello everyone,<br>
<br>
I am trying to install quantum espresso(QE) with Libxc-6.2.2.<br>
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).<br>
<br>
Libxc-6.2.2 was installed will the following configuration: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/libxc<br>
and QE was: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/qe-7.2 --with-libxc=yes --with-libxc-prefix=/usr/local/libxc/lib<br>
<br>
I received the following error message:<br>
<br>
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory<br>
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory<br>
checking for libxc... no (-I/usr/local/libxc/lib/include -L/usr/local/libxc/lib/lib -lxcf03 -lxc)<br>
configure: error: Could not find required libxc library.<br>
<br>
I check the CMakeLists.txt of QE, in principle it should detect the version of libxc-6.2.2 at the line<br>
else()<br>
message(FATAL_ERROR "Failed to find Libxc package (>=5.1.2) with Fortran enabled.")<br>
endif()<br>
of # LIBXC<br>
<br>
I am looking for any suggestions thank you.<br>
<br>
<br>
Albert Collins, PhD<br>
Cape Breton University<br>
<br>
<br>
<br>
<br>
<br>
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<br>
Message: 2<br>
Date: Tue, 22 Aug 2023 09:49:32 +0000<br>
From: Fabrizio Ferrari Ruffino <faferrar@sissa.it><br>
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
Subject: Re: [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2<br>
Message-ID:<br>
<PAWPR07MB927386F4EA0CB03AD9D6C5ECA51FA@PAWPR07MB9273.eurprd07.prod.outlook.com><br>
<br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Hello,<br>
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:<br>
--with-libxc-prefix=/usr/local/libxc<br>
so no /lib/<br>
Also, if you need to use a libxc gga_x functional be aware of this:<br>
<a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg43743.html">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg43743.html</a><br>
<br>
Cheers,<br>
Fabrizio<br>
<br>
<br>
CNR IOM<br>
________________________________<br>
From: users <users-bounces@lists.quantum-espresso.org> on behalf of Collins Nganou <Collins_Nganou@cbu.ca><br>
Sent: Monday, August 21, 2023 9:01 PM<br>
To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
Subject: [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2<br>
<br>
Hello everyone,<br>
<br>
I am trying to install quantum espresso(QE) with Libxc-6.2.2.<br>
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).<br>
<br>
Libxc-6.2.2 was installed will the following configuration: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/libxc<br>
and QE was: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/qe-7.2 --with-libxc=yes --with-libxc-prefix=/usr/local/libxc/lib<br>
<br>
I received the following error message:<br>
<br>
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory<br>
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory<br>
checking for libxc... no (-I/usr/local/libxc/lib/include -L/usr/local/libxc/lib/lib -lxcf03 -lxc)<br>
configure: error: Could not find required libxc library.<br>
<br>
I check the CMakeLists.txt of QE, in principle it should detect the version of libxc-6.2.2 at the line<br>
else()<br>
message(FATAL_ERROR "Failed to find Libxc package (>=5.1.2) with Fortran enabled.")<br>
endif()<br>
of # LIBXC<br>
<br>
I am looking for any suggestions thank you.<br>
<br>
<br>
Albert Collins, PhD<br>
Cape Breton University<br>
<br>
<br>
<br>
<br>
<br>
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End of users Digest, Vol 193, Issue 20<br>
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