[Pw_forum] About fhi2upf.x
Paolo Giannozzi
giannozz at democritos.it
Mon Jul 27 10:33:37 CEST 2009
In upftools/fhi2upf.f90, replace line 98
if ( i /= 0 ) then
with
if ( i /= 0 .or. zval <= 0.0 .or. zval > 100.0 ) then
and recompile. This is a check on the contents of the
first line that should return an error code (i) for
pseudopotentials from abinit web site, but for some
obscure reason it returns i=0 (i.e. no error) in this
specific cases. Thank you for remarking this
> Are these results OK?
they are
P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy
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