Dear all，
I am new to QE. I want to simulate the decomposition reaction of Oxalate
containing 26 atoms in bulk liquid state, and determine the thermal
decomposition temperature of the Oxalate.
I'm not sure if I can achieve my goal using QE.
Thanks.
best,
Luyao
Hello,
libxc-5.1.5 version is very recent, while QE 6.4.1 and 6.6 versions are
not. Backward compatibility of QE with libxc is ensured (at least since
v4.3.4), but the opposite obviously is not (but 6.6 should work, maybe with
some limitations).
In QE 6.6 and later you should use -lxcf03, not -lxcf
I was calculating PDOS for a material including Gd atom doping using
ultrasoft-pseudopotentials (USPP).
I observed there is no f-orbital file for Gd when I used USPP
(Gd.pbe-spdn-rrkjus_psl.1.0.0.UPF).
But when I use PAW-PP for Gd (Ga.pbe-dn-kjpaw_psl.1.0.0.UPF) there come-up
a clear sharp peak of
Dear Fabrizio, Do you think this is because libxc.5.1.5 was not compiled with intel compiler? I can check with our HPC team. Please give me the advice how I should compile libxc.5.1.5? Best,Hong Sent from Mail for Windows 10 From: tanghong...@outlook.comSent: Monday, July 19, 2021 2:04 PMTo: Fab
I am pretty sure it is a problem of mismatch between QE and Libxc
compilers, but I should know the compilation details of Libxc. If you want
to recompile Libxc you should follow the instructions here:
https://www.tddft.org/programs/libxc/installation/
after loading the same compilers you have chose
Dear Fabrizio, Thank you very much, I will try and let you know. Best,Hong Sent from Mail for Windows 10 From: Fabrizio FerrariSent: Monday, July 19, 2021 2:18 PMTo: tanghong...@outlook.comCc: users@lists.quantum-espresso.orgSubject: Re: [QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5 error
On Mon, Jul 19, 2021 at 5:16 PM SYED ZAIN MEHMOOD
wrote:
I was calculating PDOS for a material including Gd atom doping using
> ultrasoft-pseudopotentials (USPP).
> I observed there is no f-orbital file for Gd when I used USPP
> (Gd.pbe-spdn-rrkjus_psl.1.0.0.UPF).
>
for rare earths there are PPs
