[CP2K:5126] band stracture and PDOS calculations for the periodic systems

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Apr 2 18:03:25 CEST 2014


Hi

no k-points in CP2K!

To calculate a PDOS you have to specify what to project on (e.g. orbitals).
If you want to calculate the DOS only, use the print option for the
eigenvalues.

regards

Juerg 
 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Alesster 
Sent by: cp... at googlegroups.com
Date: 04/02/2014 05:16PM
Subject: [CP2K:5126] band stracture and PDOS calculations for the periodic systems

Dear ALL,

I am a biginner in CP2K.

The question is quite general: is there possibility to calculate the band stracture for different k-points and PDOS for the periodic systems? Something like as in Quantum Espresso or Abinit. 
I tried to find the options for these in tutorial, in test-examples, in internet but I did not find. 
Ok, for PDOS there is option, but this is not that PDOS which I would like to have. I need PDOS vs energy, while CP2K gives me PDOS vs orbital. 

Thank you
  
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