[CP2K:8874] Geometry optimization of a charged ZrO2 crystal

Krack Matthias (PSI) matthia... at psi.ch
Wed Mar 29 15:11:56 CEST 2017

Dear Cristiana

My suggestion are
specific to your convergence problem:

(1)    Try OT instead of diagonalisation if possible

(2)    If you insist on diagonalisation, then try another mixing scheme (e.g. direct mixing) and a smaller alpha value (e.g. 0.1)
in general

(3)    Use a larger model system/cell (a,b,c > 12A)

(4)    You are mixing basis sets of different type for Zr and O, ensure that this does cause any strange results

Best regards


From: 'Cristiana Passiu' via cp2k [mailto:cp... at googlegroups.com]
Sent: 29 March 2017 14:34
To: cp2k
Subject: [CP2K:8874] Geometry optimization of a charged ZrO2 crystal

Dear all,
I would like to optimize the geometry of a ZrO2 supercell with an oxygen vacancy and a +1 charge.
I prepared an input that worked for +2 and -2 charges in the same supercell, and for the +1 all I did was changing the charge and adding UKS because of the odd number of electrons, but the calculation did not converge.
Given the input (attachment), do you have a suggestion of what I can change to favour the convergence?

Many thanks,
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