Serena, This has an easy fix: just add the -DWXML_INIT_FIX to the proprocessor compilation flags to recompile the wxml modules and routines, "make clean", and recompile siesta (actually, maybe just removing one of the .o files in the wxml directory or typing "make clean" inside this directory might be enough to recompile only what is needed, instead of the whole code). It would be interesting that you check the following page
http://fisica.ehu.es/ag/siesta-extra/issues.html to know about other possible issues of siesta. Unfortunately you will have to re-run the pdos calculation to get the xml file in the correct format. So it is advisable to run a test in a small, "light-weight" system before going for the real thing, and see if the output has indeed been corrected with grep '*' xxxx.PDOS The output should be blank, if the mistake is corrected. Cheers, Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Serena Povia > 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) > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
