[CP2K:5726] DFTB PDOS

[hut... at chem.uzh.ch]

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
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: 10/10/2014 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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