[CP2K:5057] cell_opt of Ag increases the bond length

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Mar 10 12:48:20 UTC 2014


my first guess would be
- k-point convergence (== size of your cell)
- size of the basis set

One other point. Please submit input files that can be read
reasonably. Don't have half of the file commented out and 
don't use parameter programming. 


Juerg Hutter
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

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Enlong Liu 
Sent by: cp... at googlegroups.com
Date: 03/10/2014 10:02AM
Subject: [CP2K:5057] cell_opt of Ag increases the bond length

Dear all,

I am doing cell_opt for bulk Ag. The theoretical bond length of Ag is 2,89 angstrom, but my result shows the length is 2,98, which I think is a large discrepancy. It seems like the whole cell blows up. it the common case for cell_opt of metal, or should I change some parameters in my input file like CUTOFF in MGRID and smear. The input file is in the attachment. 

Thanks a lot for your help!

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[attachment "input.inp" removed by Jürg Hutter/at/UZH]

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