Dear Sir,
I do not think so, unexpected end of lies in the generated PP file
(attached) with QE v6.6. Please find the error message below. How to
rectify this?
/home/soumyadeep/Downloads/QE/qe-6.6/upflib/upfconv.x -u 26-Fe.LDA.fhi
UPF v.1 to UPF v.2 format conversion
input file:
Dear all,
I am facing a weird issue when calculating the phonon DOS using matdyn.x.
>From the phonon calculation and the dynmat mode analysis I know that I have
a stretching mode at 1529 /cm (mode 102)
freq (100 -100) =619.3 [cm-1] --> A_2 D_2 S_2 R
freq (101 -101) =
You find UPF files for FHI pseudopotentials here:
https://www.quantum-espresso.org/pseudopotentials/fhi-pp-from-abinit-web-site
The 6.5 version of the converter doesn't work, for reasons I ignore, but
the latest version works.
Paolo
On Sat, Dec 19, 2020 at 8:58 AM Soumyadeep wrote:
> Dear
Under Windows for sure. Just specify in some startup .bat file from what
directory you want to run pw.exe = version.
Linux will work similary ...
From: users on behalf of Mainak
Ghosh
Sent: Saturday, December 19, 2020 12:32:02 PM
To:
Hi,
Can i use two version of Quantum Espresso (v- 6.4.1 & v- 6.5 )side by
side for scf calculations in serial environment ?
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