[Pw_forum] pseudo-potential problem
premlata pandit
lataprem29 at gmail.com
Wed Jan 28 08:40:07 CET 2009
Dear pwscf users,
I have been trying to generate the ultrasoft pseudo potential for Pm rare
earth compound, but I've some problem
Here is my input file
&input
title='Pm',
zed=61.0,
rel=2,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=3,
config='[Xe]4f5.00 6s2.0 5d0.0 6p0.00',
iswitch=3,
dft='LDA'
/
&inputp
pseudotype=3,
lloc=0,
nlcc=.true.,
rcore=1.5,
rcloc=2.5,
file_pseudopw='Pm.RRKJ3.UPF',
/
11
4F 4 3 5.00 0.00 2.20 2.30 2.50
4F 4 3 0.00 -0.20 2.20 2.30 2.50
4F 4 3 0.00 -0.20 2.20 2.30 3.50
4F 4 3 0.00 -0.20 2.20 2.30 3.50
5D 3 2 0.00 -0.30 1.80 2.40 1.50
5D 3 2 0.00 -0.30 1.80 2.40 1.50
5D 3 2 0.00 -0.30 1.80 2.40 2.50
5D 3 2 0.00 -0.30 1.80 2.40 2.50
6P 2 1 0.00 0.00 2.30 2.30 0.50
6P 2 1 0.00 0.00 2.30 2.30 1.50
6S 1 0 2.00 0.00 2.40 2.40 0.50
At the end ld1.x calculation we found the error--
Wfc 5D rcut= 1.802 Estimated cut-off energy= 69.67 Ry
This function has 0 nodes for 0 < r < 1.802
Wfc-us 5D rcutus= 2.373 Estimated cut-off energy= 19.47 Ry
Message from routine compute phi:
negative determinant
ld= 3.166003 f2ae -0.121907 faenor 0.027736
1 1260 1259 100.899617435058
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from compute_chi : error # 1
n is too large
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
could someone suggest me what should i do to generate pseudopotential for
Pm
compound and what i doing wrong hare.
--
Premlata Pandit
Ph.d. student,
Barkatullah university,
Bhopal 462026,
MP, India
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