> don't confuse the reference configuration with the states you use
> to generate the PP. You can start from the ground state (&input
> namelist), use 6s + an unbound state to generate the PP for l=0
> (&inputp namelist), unscreen with the ground state configuration
> (&test namelist)
Well, now I have following input file:
&input
title = 'Pu',
zed = 94.0,
rel = 2,
iswitch = 3,
xmin=-7
beta=0.1
dx=0.01
rmax=250
dft='PBE'
prefix = 'Pu'
config = '[Rn] 5f6 6d0 7s2'
nld = 4
rlderiv = 2.5
eminld = -3.0
emaxld = 2.0
deld = 0.01
/
&test
nconf = 1
configts(1) = '5f6 6d0 7s2'
/
&inputp
pseudotype = 2
file_pseudopw = 'Pu.rel.upf'
lloc = 3
rcloc = 1.6
tm = .true.
nlcc = .true.
/
10
6S 1 0 2.00 0.00 1.30 1.30 0.0
6S 1 0 0.00 -3.40 1.30 1.30 0.0
6P 2 1 2.00 0.00 1.60 1.60 0.5
6P 2 1 4.00 0.00 1.60 1.60 1.5
6D 3 2 0.00 -0.09 2.30 2.30 1.5
6D 3 2 0.00 -0.09 2.30 2.30 2.5
5F 4 3 6.00 0.00 1.05 1.05 2.5
5F 4 3 0.00 0.00 1.05 1.05 3.5
5F 4 3 0.00 -0.11 1.15 1.15 2.5
5F 4 3 0.00 -0.11 1.15 1.15 3.5
and it gives me some pseudo. But when I'm trying to test it following
error appears:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ascheqps : error # 3
too many attempts
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
2
What is the reason?
Input file for test calc:
&input
title = 'Pu',
zed = 94.0,
rel = 2,
iswitch = 2,
xmin=-7
beta=0.1
dx=0.01
rmax=250
dft='PBE'
prefix = 'Pu'
config = '[Rn] 5f6 6d0 7s2'
/
&test
nconf = 1
file_pseudo = 'Pu.rel.upf'
configts(1) = '5f6 6d0 7s2'
/
Thank you in advance,
Dmitry Korotin.
