Re: [SIESTA-L] extraction of .pdos with utility of pdos in version2.0

2008-01-16 Thread Marcos Verissimo Alves
Definitely. This has come up a lot of times on the list... Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Alexandre Lebon Quoting Marcos Verissimo Alves [EMAIL PROTECTED]: Recompile with the flag -DWXML_INIT_FIX in the DEFS entry of the arch.make. Marcos It works

Re: [SIESTA-L] XCrysden and Denchar Output

2008-01-16 Thread Thomas Sadowski
Reza, Thank you for your response but I think I have figured out how to visualize the data I need. It sounds as though you are experienced with XCrysden. Would you mind if I asked you another question. Is there a rule of thumb for choosing a value for the isosurface? If this is not clear, I

Re: [SIESTA-L] extraction of .pdos with utility of pdos in version 2.0

2008-01-16 Thread N H
This is a format overflow in the pdos.f ... i had the same problem here and I've checked that the format controlling this line is I1 instead I2 ... so every time that the program try to write - somenumber a format overflow happens. On Jan 16, 2008 2:48 PM, Alexandre Lebon [EMAIL PROTECTED]

[SIESTA-L] extraction of .pdos with utility of pdos in version 2.0

2008-01-16 Thread Alexandre Lebon
Dear Siesta users, I noticed a problem in the output of siesta2.0.1 wrt to siesta1.3 concerning the .PDOS files With version 1.3 orbital index=6 atom_index=1 species=O position= 0.00 -0.000286 0.00 n=2 l=

Re: [SIESTA-L] Reading error in atom.f

2008-01-16 Thread Alexandre Lebon
On Wed, 3 Aug 2005 02:21:28 +0900, Min Seung Kyu [EMAIL PROTECTED] wrote: Dear SIESTA users, I generated a pseudopotential for S like following = #2345678901234567890123456789012345 pe S Pseudopotential tm2 S car 0.0 0.0 0.0 3