[Pw_forum] XSPECTRA and projwfc

[Yohei Uemura]

Dear all,

I have begun to start XAS calculation with QE and Xspectra.
I'd like to calculate L3 edge XAS of elements whose d orbitals are not
valence orbitals such as Iodine, Te, Ba and so on.
I'd like also to compute pDOS of such d orbitals in order to compare XAS
and dos.
>From the documents of projwfc, I have to include the d orbitals in
pseudopotential files in order to calculate pdos.

I'm not familiar to making pseudopotentials.
I tried to include d orbitals on making pseudopotentials. However, it
failed in pwscf.

How do I have to do?

Best regards,
Yohei
-- 
上村洋平
所属 : 自然科学研究機構・分子科学研究所
    物質分子科学研究領域・電子構造研究部門
住所 : 444-8585
    愛知県岡崎市明大寺町字西郷中38番地
電話 : 0564-55-7429

Yohei Uemura (Ph.D)
Affiliation : Division of Electronic Structure,
              Department of Materials Science,
              Institute for Molecular Science
Address : Myodaiji, Okazaki, 444-8585, Japan

TEL: +81-564-55-7341
Email : y-uemura at ims.ac.jp
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