[adf-list]频带结构

码头菲利浦森 Philipse在SCM.com
星期四09:41:46 2018年

Dear Oulhakem,

It seems that you are using the DFTB method, a fast semi-empirical approach. However, as the somewhat cryptic message says, it has not been parametrized for the element W. (DFTB parametrizing goes beyond simply defining a basis set, it needs so-called Slater-Koster tables for all element pairs W-W, W-O, O-O)

You can use DFT instead, a more ab-initio and hence more expensive approach. In our case that means Band. I recommend using the TZP or TZ2P basis set to study the band structure. And make sure you enable the scalar relativistic ZORA option for systems with such heavy 5d elements. The relativistic effect is very big for heavy elements (and comes at no extra cost).

Success, Pier 

> Op 5 sep. 2018, om 21:42 heeft Oulhakem Oussama <o.oulhakem at gmail.com> het volgende geschreven:
> 
> Hello everyone,
> I tried to run band structure  calculation for a polyoxo tangstate W cluster, following the tutorial instructions, i use a CIF for my cluster structure, the results were not good, i had a message  No Slater-Koster parameters for W are available.  i adapted TZP polirazation fonction and the core is defined up to the 1s for O and 4f for W.
> 
> I'd apperciate any help, thank you 
> 
> -- 
> OULHAKEM Oussama
> Doctorant de l'université mohammed V
> Faculté des sciences Rabat
> Centre de recherche en énergie
> laboratoire des semi-conducteurs et technologie des capteurs pour l’environnement  
> &
> Stockage de l'énergie et Revêtements multifonctionnels (MASciR)
> 
> 
> 
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