[Pw_forum] pseudopotential generation warning: wfc 5 2 not converged
Fen Hong
gm030212 at gmail.com
Tue Jan 18 02:28:49 CET 2011
Dear all,
I am trying to generate norm-conserving, Troullier-Martins
pseudization,scalar relativistic gold atom's pseudopotential.
But in the output file, there are some warnings said "
warning: wfc 5 2 not converged
warning: wfc 5 1 not converged
warning: wfc 4 3 not converged
warning: wfc 5 2 not converged
warning: wfc 6 0 not converged
warning: wfc 6 1 not converged
"
How can I fix this problem?
I paste the input file here
&input
atom='Au',
config='[Xe] 4f14 5d10 6s1 6p0',
iswitch=3,
rel=1,
dft='wc'
rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
/
&inputp
lloc=2,
rcloc=2.5,
pseudotype=2,
tm=.true.,
zval = 11,
file_pseudopw='Au-wc.UPF',
author='GaoMin'
/
3
6S 1 0 1.00 0.00 2.50 2.50
6P 2 1 0.00 -0.10 3.30 3.30
5D 3 2 10.00 0.00 1.80 1.80
/
Thank you very much.
Best Wishes
Gao Min
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