[QE-users] N2 unit cell

[VISHVA JEET ANAND via users]

Dear users
I have two quick queries, first can we relax
N2 (diatom) unit cell in QE and second is I attached here my input and
output file of the N2 unit cell please check these files. In the
magnetization calculation I got 10.51 bohr /unit cell but N2 should have
0.0 magnetization.

-- 
With Regards
Vishva Jeet Anand
Research Scholar
Department of Chemistry


n2_mag.out
Description: chemical/gulp


n2_mag.in
Description: Binary data
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Re: [QE-users] QE installation with libXC

[Paolo Giannozzi]

It is a "feature" (!) of fortran modules: if you need to load a module 
together with a library that was compiled with that same module, you 
have to use the same compiler that was used in the compilation of the 
library. It seems to me exceedingly stupid but there isn't much that can 
be done about it.


And, by the way: never ever update your OS unless you really have to.

Paolo

On 19/05/2024 14:42, Abdesalem Houari via users wrote:

Dear Developers,

Within old Ubuntu (18.04 and 20.04) OS my installation of QE-7.1, with 
libXC, went successfully.


Now, I tried to to reinstall it within Ubuntu 23.10, and I got the 
following error:

===
Fatal Error: Cannot read module file 
‘/home/abdeslam/QEPAR/libxc-6.2.2/include/xc_f03_lib_m.mod’ opened at 
(1), because it was created by a different version of GNU Fortran


I reinstalled again the XC library libxc-6.2.2 within Ubuntu 23.10 to 
avoid such error but it persists and the code could be compiled.


I could not find where is the problem... I will be very grateful for any 
help or assistance.


Thanks a lot
Sincerely yours


==
Dr. Abdesalem HOUARI
---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage 


=

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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
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
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)
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[QE-users] QE installation with libXC

[Abdesalem Houari via users]

Dear Developers,
Within old Ubuntu (18.04 and 20.04) OS my installation of QE-7.1, with libXC, 
went successfully.  

Now, I tried to to reinstall it within Ubuntu 23.10, and I got the following 
error:===
Fatal Error: Cannot read module file 
‘/home/abdeslam/QEPAR/libxc-6.2.2/include/xc_f03_lib_m.mod’ opened at (1), 
because it was created by a different version of GNU Fortran 
I reinstalled again the XC library libxc-6.2.2 within Ubuntu 
23.10 to avoid such error but it persists and the code could be compiled.
I could not find where is the problem... I will be very grateful for any help 
or assistance.
Thanks a lotSincerely yours


==
Dr. Abdesalem HOUARI
---
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
=
 ___
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