[Pw_forum] A CRASH problem for ld1.x code
lan haiping
lanhaiping at gmail.com
Wed Apr 4 20:37:59 CEST 2007
Hi.
I am trying to generate pseudopotential with ld1.x code . There is a
crash problem occured when i modifid a inputfile provided by
QE package, The CRASH information is below:
"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 136949292
from ld1_readin : error # 1
US requires at least two energies per channel
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
"
I really donot understand the physics revealed by this information, would
you please tell me more ? the modified input file is following:
&input
title='Pt',
zed=78.0,
rel=2,
iswitch=3,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=5,
config='[Xe] 4f14. 5d8 6s2 6p0',
dft='LDA'
/
&inputp
pseudotype=3,
lloc=0,
file_pseudopw='Ptrel.RRKJ3',
nlcc=.true.,
rcore=1.2,
rcloc=2.5
/
7
5D 3 2 4.00 0.00 2.20 2.40 1.50
5D 3 2 0.00 -0.20 2.20 2.40 1.50
5D 3 2 4.00 0.00 2.20 2.40 2.50
5D 3 2 0.00 -0.20 2.20 2.40 2.50
6P 2 1 0.00 -0.00 3.30 3.60 0.50
6P 2 1 0.00 -0.00 3.40 3.60 1.50
6S 1 0 2.00 0.00 2.80 2.80 0.50
Regards,
Hai Ping
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
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