Dear all,
I am having some troubles compiling QE with libxc. I compiled libxc and it
ran a make check without issues.
Then I run a ./configure without flags in QE and change the make.inc as
follows:
DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK -Duse_beef* -D__LIBXC*
IFLAGS = -I$(TOPD
Hello,
f03 works for libxc 4.3.4 and should work for the upcoming releases, but
not for v5.0.0.
Please see section 2.5.1 of the 'user_guide' in Doc folder on how to
compile QE with v5.0.0 (especially the note for v5.0.0).
Cheers,
Fabrizio
On Tue, Nov 10, 2020 at 10:03 AM Christoph Wolf
wrote:
>
Dear Dr. Kumar,
I think, with all respect, there are some errors in your input file. Have
you tried to you pslibrary-1.0.0 (or newer versions) by Andrea dal Corso (
https://dalcorso.github.io/pslibrary/)?
But, anyway, here are some tips you could do as well:
1. You should provide the atomic confi
On Sun, Nov 8, 2020 at 4:30 PM
wrote:
> Send users mailing list submissions to
> users@lists.quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> https://lists.quantum-espresso.org/mailman/listinfo/users
> or, via email, send a message with subject
Hello QE Users and Developers,
I am trying to assign a non-zero velocity along Z axis of a molecule
landing on a metallic surface. So, I followed the cp.x manual and according
to the manual I set the IONIC_VELOCITIES card right after ATOMIC_POSITIONS
card in the following way-
/
&electrons
You are missing an underscore, it is "from_input"Riccardo Bertossa Messaggio originale Oggetto: [QE-users] Assign Initial velocity in CPMDDa: Abhirup Patra A: Quantum ESPRESSO users Forum CC: Hello QE Users and Developers, I am trying to assign a non-zero velocity along Z axis of a
