Dear ESPRESSO users,
I'm trying to generate ultrasoft pseudopotential for Pu (with ld1.x code).
This is my first attempt to generate some pseudo, so there are could
be some stupid errors in input file.
My input file is:
&input
title = 'Pu',
zed = 94.0,
rel = 2,
iswitch = 3,
xmin=-7
beta=0.1
rmax=250
dft='PBE'
prefix = 'Pu'
config = '[Rn] 5f5 6d1 7s0'
/
&inputp
pseudotype = 3
file_pseudopw = 'Pu.rel.us.upf'
lloc = -1
rcloc = 1.5
rho0 = 0.01
nlcc = .true.
/
14
6S 1 0 2.00 0.00 1.40 1.40 0.0
6P 2 1 2.00 0.00 1.70 1.70 0.5
6P 2 1 0.00 0.05 1.70 1.70 0.5
6P 2 1 4.00 0.00 1.70 1.70 1.5
6P 2 1 0.00 0.10 1.70 1.70 1.5
6D 3 2 1.00 0.00 2.35 2.35 1.5
6D 3 2 0.00 0.10 2.35 2.35 1.5
6D 3 2 0.00 0.00 2.30 2.30 2.5
6D 3 2 0.00 0.10 2.30 2.30 2.5
5F 4 3 5.00 0.00 1.10 1.10 2.5
5F 4 3 0.00 0.10 1.10 1.10 2.5
5F 4 3 0.00 0.00 1.10 1.10 3.5
5F 4 3 0.00 0.10 1.10 1.10 3.5
7S 5 0 0.00 -.10 3.20 3.20 0.0
And the error is:
Wfc 6P rcut= 1.700 Estimated cut-off energy= 61.49 Ry
l= 1 ns= 2 Node at 0.42494532
This function has 1 nodes for 0 < r < 1.702
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from gener_pseudo : error # 1
too many nodes
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Could anyone tell me, is there any critical mistakes in my input and
how should I solve this problem?
Or may be someone have input files for other actinides (as examples)?
Thank you in advance,
Dmitry Korotin.
