The ABINIT Users Mailing List ( CLOSED )

[Christopher Taylor <cdtaylor@lanl.gov>]

Hi,

I'm trying to build a PAW for Uranium.  I think I have finally got
atompaw to do what I want (after staring at the input file-structure
for many hours), but when I run the atompaw2abinit I get the
following text:

"A READ statement using decimal base input found the invalid digit
'.' in the input file.  The program will recover by assuming a zero
in its place."

although it apparently runs with no fatal errors.  Is this READ message
something I need to worry about?

I've tried many types of PAW (with SR, no-SR, with loggrid, without
loggrid, Vanderbilt, VNCT, etc.), and atom2abinit always gives the
same result.  When I try to use the resulting PAW(s) in abinis, I get
funny errors which I can't find any info on in the forum (can't find
fermi level on 60 bissections, and/or vtorho errors like "The minimal
occupation factor is  1.900 ... should be at most 0.0", as well as "mkdenpos :
Density went < 0" etc), so I am thinking that maybe
the PAW conversion is just not right somewhere along the line.  At
least, that's where I'd like to start my troubleshooting and work my
way down the line to input parameters, ecuts, etc.

Thanks all,
Chris
--
-- Christopher Taylor, Ph.D.
Materials Science and Technology, MST-6
MS G755
Los Alamos National Laboratory
Los Alamos, New Mexico 87545

v: 505-667-5499
f: 505-667-2264