Dear Serena,
Recompile siesta with the following flag in the FPPFLAGS section of
your Src/arch.make:
-DWXML_INIT_FIX
Regards,
Eduardo
On 19/09/2007, at 17:16, Serena Povia wrote:
Dear Siesters,
I've succesifully compiled the pdosxml package and it runs smoothly
on the example file h_o2.PDOS. It doesn't however run on my own
files, not even a rerun h2o_dos one. It gives the following error
message:
Found nspin element
Orbital:(n.l.m.z.index.atom_index.species): 2 0 0 1 1 1 O
Orbital:(n.l.m.z.index.atom_index.species): 2 0 0 2 2 1 O
forrtl: severe (59): list-directed I/O syntax error, unit -5, file
Internal List-Directed Read
Image PC Routine Line
Source pdos 0000000000457D7F Unknown
Unknown Unknown
pdos 000000000045625E Unknown Unknown
Unknown
pdos 000000000043AF76 Unknown Unknown
Unknown
etc...
The two files have the same number of lines but not of word and
byte counts. I do have a suspect! All the angular momentum entries
m=-1 in the original file are subsituted by m=* in my re-run file.
Similarly in all the other files, where there are plenty of m="*"
and no m="-1".
For the rest 'diff' output (for h2o) looks fairly uneventful with
some minor decimal digit difference and some 0.000 entries that
misteriously appear as -0.000.
Does anyone have idea on how to fix this?
thank you, Serena
--
_
_ _ (o_ Serena Povia
(o- (o- //\ Churchill College, Storey's Way (/)_ (\)_
V_/_ CB3 0DS, Cambridge, U.K.
-> Practically perfect people never permit sentiment to muddle
their thinking. (Mary Poppins)
