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)
