Hi Alejandra,
------------------------------------------------------
Fe 4
n=4 0 2 S .5777879 P
5.9259701 5.7574625
1.00000 1.00000
n=4 1 2 S 1.1090337 P
.4664841 4.6741910 <-- missing integer part in 1st r_c, looks like a
typo
1.000 1.000
n=3 2 2 S .9751562 P
5.3236035 3.4324072
1.00000 1.00000
n=4 3 2 S 5.5821671 P
8.9228022 9.0000000
1.00000 1.00000
-------------------------------------------------------
Happy new year,
Roberto P.
On 03/01/21 20:35, Alejandra Chavarría wrote:
Hello everyone,
I've been having trouble converging some calculations using Fe because I get
an/*Inconsistency in polarization orbital error*. /One fellow researcher I'm
working with shared with me a Fe basis set he'd used before, but now it isn't
working either. I don't know if it's a bug but//I've tried everything for
weeks and still I really have no idea as to why it isn't working, so I don't
know if this is something usual but is there a possibility that someone that
has a working Fe basis set that can share it with me to use it as a starting
point for my calculations? Or maybe someone that can help me understand what's
wrong with my basis set? I'll attach my .fdf file if needed.
Happy new year and thanks in advance!
--
Alejandra Chavarría Jiménez
Estudiante de Ingeniería Química
Universidad de Costa Rica
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
