[Pw_forum] generating pseudopotential problem

premlata pandit lataprem29 at gmail.com
Wed Jan 21 09:55:33 CET 2009


Dear  Pwscf User
 We have generated ultrasoft pseudopotential for Pm by using following
configuration
       4F     4     3     5.00    0.00     2.10    2.10    2.50
       4F     4     3     0.00   -0.10     2.10    2.10    3.50
       6S     1     0     2.00    0.00     2.40    2.40    0.50

  By using above configuration, we have got output. But when we used split
4F configuration ( i.e. more than 2 ), we found some error.
 The input file Pm2.in, which is used to generated pp, is also attached with
this mail.
 There are some question -
 1. is input file and generated pseudopotential is correct?
 2. Why we did not get results, when we used split 4F configuration ?
   anyone can help me , i would be greatful.

Premlata Pandit
Ph.d. student,
Barkatullah university,
Bhopal 462026,
MP, India
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