[Pw_forum] question about input files in pseudopotential library

[Jia Chen]

Dear All,

I was really happy to find the input file of pseudopotential we need in
pseudopotential library. After looking into the file, there is one thing I
don't quite understand. For example, the USPP of Bi in
pslibrary.0.2.2/us_ps_collection.job
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
&input
  title='Br',
  zed=35.,
  rel=$nrel,
  config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0',
  iswitch=3,
  dft='$gfun'
/
&inputp
  pseudotype=3,
  file_pseudopw='Br.$fct-rrkjus.UPF',
  author='ADC',
  lloc=2,
  which_augfun='PSQ',
  rmatch_augfun=1.6,
  nlcc=.true.,
  new_core_ps=.true.,
  rcore=1.4,
  tm=.true.
/
5
4S  1  0  2.00  0.00  1.70  1.90  0.0
...
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
As far as I know,  tm=.true. means the pseudopotential is in
*Troullier-Martins form.
But I guess the intention of this input file is to make USPP in RRKJ form,
and I havn't seen many USPP in **Troullier-Martins form. I wonder it is my
misunderstanding or a small mistake in the input file. Thank you very much.*
-- 
Jia Chen
Graduate Student
Dept of Chemistry
Princeton University
Princeton, NJ 08544
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