[Pw_forum] Trouble in LD1.x
naivebamboo Huang
naivebamboo at hotmail.com
Sat Dec 16 23:31:10 CET 2006
Dear PWscf users,
I am trying to construct the pseudopotential for Bi. The following is
my input:
&INPUT
iswitch = 3 ,
atom = 'Bi' ,
config = '[Xe] 4f14 5d10 6s2 6p3' ,
rel = 1 ,
lsd = 0 ,
dft = 'PBE' ,
title = 'Bi' ,
prefix = 'allelectron' ,
latt = 0 ,
isic = 0 ,
nld = 4 ,
rlderiv = 2.5 ,
eminld = -4.0 ,
emaxld = 4.0 ,
deld = 0.02 ,
/
&InputP
pseudotype = 2 ,
file_pseudopw = '/home/huang/pwscf/work/Bi2Te3/Bi.pbe.UPF' ,
lloc = -1 ,
rcloc = 2.3 ,
tm = .true. ,
nlcc = .false. ,
lpaw = .false. ,
/
3
5D 3 2 10.000 0.000 2.10 2.40
6S 1 0 2.000 0.000 2.20 2.50
6P 2 1 3.000 0.000 2.30 2.50
&TEST
nconf = 1 ,
/
But there always appears an error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_psconfig : error # 1
reading nwfs
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Could anyone help me? Is there any other problem in my input?
Thanks very much
Baoling Huang
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