[Pw_forum] pseudopotential issue

["Alexandra Carvalho (雅丽）"]

Dear Geoffrey,

Ultrasoft pseudopotentials are not implemented, according to  line 58 of 
epsilon.f90:
" ! USPP are not implemented (dipole matrix elements are not trivial at 
all)"

Alexandra


On 09/05/2014 10:50, H.Y Geoffrey Tse wrote:
>
> Dear users,
>
> I have a quick question to ask – if I wish to perform epsilon.x in 
> investigating the optical properties, is it not the right choice to 
> use the ultrasoft, but with the norm-conserving pseudopotential when 
> running the scf calculation instead?
>
> Best,
>
> Geoffrey
>
> +-----------------------------------------------------------------------------
>
> H.Y Geoffrey Tse, Postdoctoral,
>
> Room N202, Physics Building
>
> Peking University
>
> Haidian District
>
> Beijing 100871
>
> P.R China
>
> Tel: (+86) 18811792348
>
> Email: geoffrey.tse at pku.edu.cn
>
> +-----------------------------------------------------------------------------
>
>
>
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-- 
Alexandra Carvalho (雅丽）
Research Fellow
NUS Graphene Research Centre, Office S16-06-07
Singapore

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