[CP2K:9265] Issue with Mg cell optimization

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Jul 27 10:50:55 UTC 2017


your input file looks OK to me. I would make the following changes

EPS_DEFAULT  1.e-12  (or less)
CUTOFF       1000

and introduce a reference cell


in order to get constant number of grid points during optimization.


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: cp2k <cp... at googlegroups.com>
From: fquesada 
Sent by: cp... at googlegroups.com
Date: 07/27/2017 12:18PM
Subject: [CP2K:9265] Issue with Mg cell optimization

Dear CP2K users,

I am working on a model of magnesium and I am interested in
relaxing the cell parameters of the unit cell. I wrote a code to perform the
cell optimization, but I am having the following issues with it:

1) the energy values are not converging properly during the
optimization procedure, and

2) the sum of forces on the atoms is never reaches zero.


I have tried modifying different parameters in my code (such
as the CUTOFF, REL_CUTOFF, KPOINTS, EPS_SCF, ADDED_MOS, and even a different
unit cell), but the problems still persist. I attached the code below for
reference. I am clueless as to why these issues persist and I would really
appreciate any help on the matter.

Thank you in advance for the response.




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[attachment "Magnesium_Cell_Optimization.pdf" removed by Jürg Hutter/at/UZH]

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