[Pw_forum] about PWscf PP generation
Robin H
robinshy at gmail.com
Sun Sep 4 14:37:09 CEST 2011
Hello everyone, I used revisedPBE to generate PWscf PP of La atom.But for
the first time I met a mistake like this
Program LD1 v.4.3.1 starts on 4Sep2011 at 19:53:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 1 processors
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from el_config : error # 12
wavefunction 5S found too many times
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
[unset]: aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
since the input is like this
&input
title='La'
zed=57.
rel=1,
config='[Xe] 5s2.00 5p6.00 6s2.00 5d1.00',
iswitch=3,
dft='revPBE'
/
&inputp
lloc=1,
pseudotype=3,
nlcc=.true.,
tm=.true.,
file_pseudopw='La.revPBE.UPF',
/
5
5D 3 2 1.00 0.00 2.20 2.20
5D 3 2 0.00 0.05 2.20 2.20
6S 1 0 2.00 0.00 2.20 2.20
6S 1 0 0.00 0.05 2.20 2.20
5P 2 1 6.00 0.00 2.20 2.00
Is there anything wrong in my electric configuration of La?
as I changed like this :
&input
title='La'
zed=57.
rel=1,
config='[Xe] 5s2.00 5p6.00 6s1.50 5d1.00 6p0.50',
iswitch=3,
dft='revPBE'
/
&inputp
lloc=1,
pseudotype=3,
nlcc=.true.,
tm=.true.,
file_pseudopw='La.revPBE.UPF',
/
5
5S 1 0 2.00 0.00 2.20 2.20
5P 2 1 6.00 0.00 2.20 2.20
5D 3 2 1.00 0.00 2.20 2.20
6S 1 0 1.50 0.00 2.20 2.20
6P 2 1 0.50 0.00 2.20 2.00
the error is still exist like the fomer.what's the error suggest ?I'm
wondered that how to write the list of states following the namelist of
&inputp.I tried to find some information in the reference of PWscf to make
me clear,but this part seemed hard to understand,hope everyone who is
sophisticated at PP generation to give me some tips, I'm appreciated.
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