Dear SIESTA users,
I'm facing with a problems with Platinum. I generated a TM
pseudopotential for Pt using the vdw-DF and a ground state
configuration 5d9 6s1 and i optimized its basis set with the simplex
algorithm
When the calculation (i m using the siesta-trunk-421) with platinum
starts there are these lines in the output that i do not understand
"atm_pop: Valence configuration (for local Pseudopot. screening):
6s( 0.00)
6p( 0.00)
5d(10.00)
Vna: chval, zval: 10.00000 10.00000"
why Pt should have this default configuration when Pd has d9 s1 as
default configuration?
I checked in the mailing list and i found that Pd configuration was
changed into d9 s1 in order to guarantee the polarization of the shell
so why Pt configuration is d10?
What are the implications of this difference in ground state
configuration for Pt?
Should i change the lines in file periodic_table.f to solve this
problem as suggested for Pd in the mailing list?
Thanks in advance
Remedios
