[QE-users] Error in QE : error message for pseudopotential(with not a valid URI)

[Pietro Delugas]

Dear Deepti 
Sorry my question was not very clear 
The program is complaining because it doesn’t find files whose names all end with the  and underscore character   ‘_’. 
<< Could not open file /home1/deepti17/scratch/25_SBFCO/vcrlxd_ccord_sbfco/4%_strain/single_scf/Bi.pbe-dn-rrkjus.UPF_>> 

I wanted just to ask you to check whether the names of the pseudo files actually have the terminating ‘_’ or not.  If not you have to check your input and  verify that the names of the pseudo files are written correctly,  there might be some hidden character  that is making the program read the pseudo file names wrong. 

Regards Pietro 

Sent from Mail for Windows 10

From: deepti rajpoot
Sent: Wednesday, June 17, 2020 4:42 PM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] Error in QE : error message for pseudopotential(with not a valid URI)

Dear Pietro,
Thank you for your reply.
Yes, I have checked all the files (.UPF) and they are present in my pseudo directory.


Thank you
Yours Sincerely,
Deepti Rajpoot
Research Scholar 
Indian Institute of Science Education and Research Bhopal
Bhopal, Madhya Pradesh,
India


On Mon, Jun 15, 2020 at 3:18 PM Deepti Rajpoot <deeptirajpoot03 at gmail.com> wrote:
Hello users,
I am facing problem in QE. I am running single scf file but it is giving me following error message and only few lines get printed in output file. I have tried 6.2, 6.3 and 6.5 but it is giving the same error. I have also tried changing pseudopotential using upftool but did not solve the problem.
I will be grateful for your kind help.
 
Thank you
Yours Sincerely,
Deepti Rajpoot
Research Scholar 
Indian Institute of Science Education and Research Bhopal
Bhopal, Madhya Pradesh,
India
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     Program PWSCF v.6.5 starts on 15Jun2020 at 15:20:36
 
     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote
 
     Parallel version (MPI), running on   160 processors
 
     MPI processes distributed on    10 nodes
     K-points division:     npool     =       4
     R & G space division:  proc/nbgrp/npool/nimage =      40
     Reading input from scf.in
 
     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
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And the error it is showing is 
Could not open file /home1/deepti17/scratch/25_SBFCO/vcrlxd_ccord_sbfco/4%_strain/single_scf/Bi.pbe-dn-rrkjus.UPF_ - not a valid URI
ERROR(FoX)
Could not open file /home1/deepti17/scratch/25_SBFCO/vcrlxd_ccord_sbfco/4%_strain/single_scf/Bi.pbe-dn-rrkjus.UPF_ - not a valid URI
ERROR(FoX)
Sent from Mail for Windows 10
 

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