[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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