[QE-users] Error when configuring Quantum Espresso with LibXC

[Paolo Giannozzi]

Use configure without libxc, then edit make.inc by adding what you think 
is needed. If it still doesn't work, try to compile manually one of the 
test codes in XClib/ and to find to correct recipes.

Paolo

On 21/05/2023 00:16, Jing Lian Ng wrote:
> 
> Hello all,
> 
> I have been struggling the past weeks to configure Quantum Espresso with 
> LibXC and Environ. While configuring QE alone with Environ is fine, but 
> with LibXC I always got an error: 'Could not find required libxc 
> library'. I came across a similar post on the forum 
> (https://lists.quantum-espresso.org/pipermail/users/2022-September/049411.html <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2F2022-September%2F049411.html&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cee485fc6317d4f63e74708db597ffcae%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638202178477096027%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=cH7%2BRQnteYf77iKDnfPVWWfm9Do6rKKj%2FwPXFrTv1hY%3D&reserved=0>) and tried using the same compiler for both LibXC and QE, but same error still arises. I have also tried an alternative path to link to libxc by adding flags to the make.inc file but it fails too. I am currently using LibXC 6.0 and QE7.1, and below are the command lines I used to configure libxc and QE. Attached below is a screenshot of the error during configuration. I am new to the linux system and not sure which part went wrong, any help would be appreciated.
> 
> LibXC configuration
> #########
> CC=icc F90=ifort MPIF90=mpiifort ./configure 
> --prefix=/work/09164/jinglian/stampede2/opt/libxc-6.0.0
> make
> make check
> make install
> 
> QE configuration
> ###########
> ./configure --with-environ=/work/09164/jinglian/stampede2/Environ/ 
> --with-libxc 
> --with-libxc-prefix=/work/09164/jinglian/stampede2/opt/libxc-6.0.0/
> 
> Snapshot of the error message: 
> https://drive.google.com/file/d/18m-UPt6JyYS8Y-nLDBQ1r0-8oviL-h6u/view?usp=sharing <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F18m-UPt6JyYS8Y-nLDBQ1r0-8oviL-h6u%2Fview%3Fusp%3Dsharing&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cee485fc6317d4f63e74708db597ffcae%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638202178477096027%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=5ylJWjeaT6CxMmMUtD7lgIZqfW8t%2B7%2FCAYyso3%2FY%2F1I%3D&reserved=0>
> 
> Thanks,
> Jing Lian Ng
> Graduate student at CHE, University of Texas at Austin
> 
> _______________________________________________
> 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216