Hi Salvador, Many thanks for your suggestion. In fact, I could not recompile the code with the options you suggested but in the same spirit (and after checking at the configure help) I recompiled Siesta with the option: --enable-debug and it did not work (i.e. I did not get any other info but the same error message).
Any other suggestion to try? Andrea > Hi, > > The segmentation fault occurs whenever you are exceeding the limits of > fixed-size arrays. Predefined sizes of arrays might have changed in > between versions of the code. Can you recompile your code with the debug > options: > -g -O0 -traceback > in order to determine the offendig line in your code? > > This will hopefully bring you to the specific array causing the problem. > You might want to resize it accordingly. > > Just a suggestion, > > Cheers, > -Salvador. > > ----- Original Message ----- > From: [email protected] > To: [email protected] > Sent: Thursday, November 18, 2010 2:23:40 PM > Subject: [SIESTA-L] pdosxml > > Dear all, > > I have a problem extracting the file with the selected Projected Density > of States out of a SystemLabel.PDOS file using the program "pdosxml" that > is within the directory ~/siesta/Util/pdosxml/. > > I can work out the PDOS correctly from the h2oh2o_dos.PDOS file that is in > the example, but it is not working for my SystemLabel.PDOS file. I am > using the siesta-3.0-rc2 version. I even tried other SystemLabel.PDOS > files that had worked in the past with previous versions of pdos and they > are not working either now. > > The program pdosxml starts ok but after the first orbital, stops with a > segmentation fault error. Namely, when I execute: > > ./pdosxml system.PDOS > system.PDOS.dat > > I get an empty file in system.PDOS.dat and the following message: > > Found nspin element > NOTE: Spin polarized system > There will be two PDOS columns in the output file > Orbital:(n.l.m.z.index.atom_index.species): 3 0 0 1 745 61 Mn > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PC Routine Line Source > pdosxml 000000000040577E Unknown Unknown > Unknown > pdosxml 00000000004094A2 Unknown Unknown > Unknown > pdosxml 0000000000406541 Unknown Unknown > Unknown > pdosxml 0000000000405042 Unknown Unknown > Unknown > libc.so.6 000000322861D994 Unknown Unknown > Unknown > pdosxml 0000000000404F69 Unknown Unknown > Unknown > > I have selected in m_orbital_chooser.f90 the following option: > wantit = ( orbid%species == "Mn" ) > > in order to get the Density of States on the Mn atoms. > > I would appreciate your help. Thanks in advance, > > Andrea > > -- > Salvador Barraza-Lopez > Postdoctoral Fellow > School of Physics > The Georgia Institute of Technology > > Office N205 > 837 State Street Atlanta, Georgia 30332-0430 U.S.A > Tel: (404) 894-0892 Fax: (404) 894-9958 >
