[Pw_forum] [Pw_forum]Problems in the generation of I pseudopotential
yupiaofei(SDU)
yupiaofei at mail.sdu.edu.cn
Wed Mar 14 09:18:28 CET 2007
I made a test to generate the I pseudopotential, but the error appeared as follows:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_readin : error # 1
unbound states must be empty
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
what's the wrong?
This is input file.
&input
title='I',
zed=53,
iswitch=3,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=5,
config='[Kr] 4d10 5s2 5p5 ',
dft='PW91'
/
&inputp
pseudotype=3,
lloc=2,
rcloc=2,
file_pseudopw='I.pw91.UPF',
nlcc=.true.,
rcore=1.8,
rcloc=2.8
/
3
4D 3 2 10.00 -0.20 2.10 2.40
5S 1 0 2.00 -0.00 3.30 3.30
5P 2 1 5.00 -0.00 3.40 3.40
&test
ecutmin=100.0,
ecutmax=200.0,
decut=20.0
/
3
4D 3 2 10.00 -0.20 2.10 2.40
5S 1 0 2.00 -0.00 3.30 3.30
5P 2 1 5.00 -0.00 3.40 3.40
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