Hello all,
I am having a hard time understanding this error in ld1.x
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ld1_setup (4):
no all electron for this ps
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I am trying to create a US pseudopotential for Mo. The all-electron
runs ok on its own with the following configuration:
&input
title='Mo',
zed=42.,
rel=1,
config='[Kr] 4d5 5s1',
iswitch=1,
dft='PZ'
/
However, when I add the cards for PP generation, it fails giving the
previous error.
I copied the configuration from pslibrary, but I have added the Mo 3d
states in the valence.
--
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
[email protected] - tel:+30 2310 998109
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