[Pw_forum] pseudopotential of Ba and Ti

Jian ZHOU zjspam at gmail.com
Wed Jul 6 09:39:44 CEST 2005


Dear all,

I am trying to do some calculations of BaTiO3, However, I can not
download the suitable pseudopotentials(PP) of Ba and Ti.

>From the download page of potentials of pwscf, I can only find one LDA
PP for Ti, and only two PBE and PW91 GGA PPs of Ba.

So, where I can download a GGA PP of Ti, or a LDA PP of Ba?

BTW, since the BaTiO3 sometimes is a tetragonal structure. What is the
difference between the choice ibrav=6 or ibrav=7?

Thank you very much.

Jian



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