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
