I think that version of the code is too old for that pseudopotential file
kind regards
On 6/23/19 5:14 PM, Rajesh Raju wrote:
Hi,
I have attached all the files for reference. We use a python program for
generating nanoclusters and the line for running the QE is included there (aprun
-n 24 pw.x -in input.in > output.out). The RunQELig.py will generate input.in.
The pseudopotential files are attached below. I haven't faced any issues with
PAW-PBE pseudopotentails for Cu, Ru, C and O. The error is only for the
H.pbe-kjpaw_ps1.1.0.0.UPF. (I attached it as txt file in the mail).
Please let me know if you need any more details.
Version that I use: Program PWSCF v.5.4.0
Thanks
Rajesh
________________________________________
From: users [[email protected]] on behalf of
[email protected] [[email protected]]
Sent: 23 June 2019 14:31
To: [email protected]
Subject: Re: [QE-users] Hydrogen pseudopotential file error:
I have attached the error file also which starts with the following
lines: Can you please help me to fix this error
Hello,
in order to help you we need:
1. input file
2. the pseudopotential files in question
3. the version of the code you are using, and how you compile and run it
regards
--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
