[Pw_forum] problem with creating the pseudopotential of Zn
Robin H
robinshy at gmail.com
Sat Jul 23 10:45:13 CEST 2011
Hi,everyone.I have tried many times to creat the PP of Zn,but the problems
come out everytime.Even if I correct the one,then there will be anthoer.Zn
is one of the transition iron atom,and I'm not sure my input items are all
proper for it.This is my input file for ld1.x .And the next is the wrong
information.I need some help.
*input :*
&input
title='Zn'
zed=30.
rel=1,
config='[Ar] 3d10.00 4s1.00 4p1.00',
iswitch=3,
dft='revPBE'
/
&inputp
lloc=2,
pseudotype=3,
file_pseudopw='Zn.revPBE.UPF',
author='ADC',
/
6
3D 3 2 10.00 0.00 1.80 2.00
3D 3 2 0.00 0.05 1.80 2.00
4S 1 0 1.00 0.00 1.80 2.00
4S 1 0 0.00 0.05 1.80 2.00
4P 2 1 1.00 0.00 1.80 2.10
4P 2 1 0.00 0.05 1.80 2.10
*wrong information :*
* *Program LD1 v.4.3.1 starts on 23Jul2011 at 16:29: 5
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 ld1_readin : error # 1
only one local channel
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
[unset]: aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
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