[Pw_forum] (no subject)
pan chang
changpan87 at gmail.com
Sun Feb 1 04:56:07 CET 2015
Dear all,
I have been generating PAW pesudopotential for high Z element "U", but
something goes wrong.
I have no idea about how to set the two parameters "rcut" and "rcutus" for
"7S", "6D" and "5F".
Can anybody give me a little help?
Thanks a lot!
My input file reads:
--------------------------------------------------------------------------------------
&input
title='U q',
zed=92.,
rel=1,
config='[Rn] 7s2.0 6d1.0 5f3.0' ,
iswitch=3,
dft='PBE' ,
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='U.pbe-sdf-paw.UPF',
author='WSZ',
lloc=-1,
rcloc=1.8,
which_augfun='BESSEL' !'PSQ',
rmatch_augfun_nc=.true.,
!nlcc=.true.,
!new_core_ps=.true.,
rcore=2.8,
tm=.true.
lgipaw_reconstruction=.true.
use_paw_as_gipaw=.true.
!
!nls nns lls ocs ener rcut rcutus jjs
/
3
7S 1 0 2.00 0.000 3.5000 4.5000 0.0
6D 3 2 1.00 0.000 2.5000 3.5000 0.0
5F 4 3 3.00 0.000 1.5000 2.0000 0.0
--------------------------------------------------------------------------------------
And part of errors in output is:
--------------------------------------------------------------------------------------
......
------------------------ End of All-electron run ------------------------
Warning: n=1, l=0 expected 0 nodes, found 1
Setting wfc to zero for this iteration
(This warning will only be printed once per wavefunction)
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)
Warning: n=3, l=2 expected 0 nodes, found 2
Setting wfc to zero for this iteration
(This warning will only be printed once per wavefunction)
Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)
Warning: n=4, l=3 expected 0 nodes, found 1
Setting wfc to zero for this iteration
(This warning will only be printed once per wavefunction)
Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)
Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)
Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)
Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)
Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)
Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)
Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)
Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)
Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)
Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine run_pseudo (1):
Errors in PS-KS equation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------------------
Wenshuai Zhang
Department of Modern Physics, University of Science and Technology of China
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