[CP2K:8874] Geometry optimization of a charged ZrO2 crystal
Krack Matthias (PSI)
matthia... at psi.ch
Wed Mar 29 15:11:56 CEST 2017
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)
(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
From: 'Cristiana Passiu' via cp2k [mailto:cp... at googlegroups.com]
Sent: 29 March 2017 14:34
Subject: [CP2K:8874] Geometry optimization of a charged ZrO2 crystal
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?
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