[Pw_forum] cpmd2upf conversion
Jonathan Breeze
breezejd at lsbu.ac.uk
Wed Jan 28 16:33:00 CET 2004
In the upftool 'cpmd2upf', after reading the &POTENTIAL tag, the program
executes
read (iunps,*) mesh_, amesh
Unfortunately, the CPMD pseudopotential file only has a single entrey
after &POTENTIAL (that is, no amesh value).
The program reads the amesh value from the next line which contains
pseudopotential data, hence it ultimately fails when it doesn't find
mesh_ data entries.
My question is, what is 'amesh', and if it is missing from a psp file,
can it be inferred ?
Many thanks
--
Jonathan Breeze
Research Fellow
Centre for Physical Electronics and Materials
London South Bank University
103 Borough Road
London
SE1 0AA
Tel: +44(0)20 7815 7582
Fax: +44(0)20 7815 7599
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