Hi Leonardo, There's another guy on the list (maybe more than one) who is running calculations for Pt as well, and has had no problems so far. For some reason my mail server removed your input for the pseudo, could you send it directly in the body of the message? Also, it might be useful to take a look at your input.
Marcos > Warning: This message has had one or more attachments removed > Warning: (Pt.tm2.inp). > Warning: Please read the "ASICTP-Attachment-Warning.txt" attachment(s) for > more information. > > Dear Siesta developers, > > > > I came up with a pretty standard PP for Pt (see .inp file attached) and > would like to test it against the various bases sets used by the Siesta > code > (2.0). The PP is generated without a problem and Siesta runs fine if the > bases are SZ or DZ. However for SZP or DZP I get the error message below > from POLgen during the Siesta run. I played with the cutoff radii without > success. It is worth mentioning that I used this same PP in the past with > SZP and DZP in previous versions of Siesta without this problem. I thank > any > help in advance: > > > > ------------------------- > > > > atom: SANKEY-TYPE ORBITALS: > > atom: Selected multiple-zeta basis: split > > > > SPLIT: Orbitals with angular momentum L= 2 > > > > SPLIT: Basis orbitals for state 5d > > > > SPLIT: PAO cut-off radius determined from an > > SPLIT: energy shift= 0.020000 Ry > > > > izeta = 1 > > lambda = 1.000000 > > rc = 4.451691 > > energy = -0.436133 > > kinetic = 4.740815 > > potential(screened) = -5.176949 > > potential(ionic) = -14.206899 > > > > izeta = 2 > > rmatch = 2.910370 > > splitnorm = 0.150000 > > energy = -0.175940 > > kinetic = 6.534615 > > potential(screened) = -6.710556 > > potential(ionic) = -16.347066 > > > > POLgen: Perturbative polarization orbital with L= 1 > > > > POLgen: Polarization orbital for state 6s > > POLARIZATION: Iteration to find the polarization > > orbital has failed !!!!!!!!! > > Please try with a Rc no bigger than 0.000000000000000E+000 Bohr > > Stopping Program from Node: 0 > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > Image PC Routine Line Source > > > siesta 082325A6 Unknown Unknown Unknown > > siesta 08190C90 Unknown Unknown Unknown > > siesta 081A420B Unknown Unknown Unknown > > siesta 081A2FEB Unknown Unknown Unknown > > siesta 08196900 Unknown Unknown Unknown > > > > Stack trace terminated abnormally. > > > > ------------------------- > > > > Leonardo R. C. Fonseca > > Wernher von Braun Center for Advanced Research > > Av Alice de Castro Mattosinho, 301 Alphaville > > 13098-392 Campinas-SP, Brazil > > Phone/Fax: +55(19)3296-5551 Ext. 112 > > > > > > > > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
