[Pw_forum] (no subject)

[pan chang]

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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