[CP2K:5726] DFTB PDOS

[Robert Yang]

Dear Juerg,

Thank you for the hints. It is exactly what I want. 

For those which are not familiar with this kind of calculation: to get the 
band gap and or the dos for the occupied states, please use the command 
ADDED_MOS in the SCF section. 

Best wishes,
Robert


On Saturday, October 11, 2014 2:37:17 PM UTC+2, jgh wrote:
>
> Hi 
>
> If you just want to calculate the DOS (not the projected DOS) 
> you can get the eigenvalues and occupations from 
>
> &FORCE_EVAL 
>   &DFT     
>     &PRINT 
>        &MO 
>            EIGENVALUES         T 
>            OCCUPATION_NUMBERS  T 
>            EIGENVECTORS        F 
>        &END MO 
>     &END PRINT 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Robert Yang 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 10/10/2014 07:34PM 
> Subject: Re: [CP2K:5726] DFTB PDOS 
>
> Hi Juerg, 
>
> are there other ways to get the eigenvalues? 
>
> Best wishes, 
> Robert 
>
> On Friday, October 10, 2014 9:41:08 AM UTC+2, jgh wrote:Hi 
>   
> This feature is not implemented for DFTB. 
>   
> regards 
>   
> Juerg Hutter   
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>   
> -----cp... at googlegroups.com wrote: ----- 
> To: cp... at googlegroups.com 
> From: Robert Yang   
> Sent by: cp... at googlegroups.com 
> Date: 10/09/2014 09:42PM 
> Subject: [CP2K:5718] DFTB PDOS 
>   
> Dear CP2Ker, 
>   
> is it possible to get density of state from CP2K DFTB calculation? I tried 
> to print out via PDOS but there are no output after the job was finished 
> successfully. Could anyone give me a hand? Thank you! 
>   
> Best wishes, 
> Robert 
>     
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