Dear All,
I am trying to generate my own pseudo for the Gd atom using the ATOM
software (v 3.3) but i am having some problems. I've been checking
carefully the input format and everything seems ok.
pe Gd, GGA, rcore=0.95
tm2 2.5
n=Gd c=pbr
0.0 0.0 0.0 0.0 0.0 0.0
11 4
6 0 1.00 1.00 # 6s2
6 1 0.00 0.00 # 6p0
5 2 1.00 0.00 # 5d1
4 3 7.00 0.00 # 4f7
2.00 2.00 2.00 1.90 0.00 0.95
In the OUT file I get this message error:
error in gamfind (aka v0pp) - delta not found
stop parameter =861
I do not know what i am doing wrong. Maybe if you can check the input
with another version...
Thank you for your help.
Eduard
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Eduard Cremades Martí
Departament de Química Inorgànica &
Institut de Química Teòrica i Computacional (IQTC)
Universitat de Barcelona
Martí i Franquès, 1-11
08028 Barcelona - Spain
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Tel. +34-93-402 1264
e-mail: [email protected]
