[QE-users] pslibrary.1.0.0 - Problem generating Pt pbesol kjpaw pseudopotential (PP)

[Shuttleworth, Ian]

Dear all

I am using pslibrary.1.0.0.

I have created the pbesol pseudopotentials (PP's) for Pt using ld1.x compiled from qe-6.7 - in serial form using gfortran - and the ". ../make_ps" approach outlined in the file AAREADME which comes bundled with pslibrary_1.0.0.

Using this code I have created the two PP files - kjpaw and rrkjus - and which are in part attached. I have only attached the first 200 lines of each file, which I hope is enough to show what the problem is. I have done this to conform to the size of posting criteria of this list, but I can supply the full files if required.

The rrkjus PP works no problem. However, when I try to run the kjpaw PP I get the following error message:



xmlr_opentag: severe error, line too long

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine readpp (1):
     file ../pseudos/Pt.pbesol-n-kjpaw_psl.1.0.0.UPF not readable
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



Is there an easy fix to this, or am I doing something wrong in the way I am creating the PP's?


With thanks

Dr Ian Shuttleworth

School of Science and Technology
Nottingham Trent University
Nottingham NG11 8NS
United Kingdom

Tel: +44 (0)115 848 3341
E-mail: ian.shuttleworth at ntu.ac.uk<mailto:ian.shuttleworth at ntu.ac.uk>


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