[Pw_forum] TDDFT with turbo_lanczos.x

[Simon Binnie]

Hi there,

You are trying to use some form of smearing for the occupation numbers  
when you calculate the ground state wavefunctions. This currently isn't  
supported with turboTDDFT.

Brgrds,

Simon


On Thu, 19 Jul 2012 14:37:42 +0200, henry odhiambo <henod2001 at yahoo.com>  
wrote:

> Hello users,
>  I am calculating the absorption spetrum. If I run the code  
> turbo_lanczos.x after performing the ground state scf, the calculation  
> stops and I get the error message bellow:
>   
> *********************************************************************************
> from orthogonalize:     error  #   1
> degauss with gamma point algorithm
> *********************************************************************************
>  Could any one help.
>  Thank you.
>  Henry Otunga
> Dept. of Physics
> Maseno University
> Kenya


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Simon Binnie | Post Doc, Condensed Matter Sector
Scuola Internazionale di Studi Avanzati (SISSA)
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