[CP2K-user] [CP2K:12437] Divergence of Broyden mixing method without OT

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Oct 31 10:30:15 UTC 2019


this should work for you (as far as I get from your information).

1) Optimize wfn with OT
2) Restart using Diagonalization and ADDED_MOS
   This should be converged in 1) so no SCF iterations
   Calculate (print) MOs


Juerg Hutter
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: "Mohammad Shakiba" 
Sent by: cp... at googlegroups.com
Date: 10/31/2019 11:19AM
Subject: [CP2K:12437] Divergence of Broyden mixing method without OT

Hello everyone,

I wanted to print the MOs and I used the Broyden mixing method instead of DIIS while running MD for an optimized perovskite system with OT method. The DIIS mixing diverges quickly and the Broyden mixing does not change significantly and the convergence does not go further than 1.0E-2. My system is a MAPbI3 perovskite consisting of Pb and Iiodine atoms. I use the DZVP-MOLOPT basis set and GTH pseudopotential.

I tried reducing EPS_DEFAULT and change other parameters but did not work. When I use it with the OT method by reducing the EPS_DEFAULT I obtain the convergence but not able to print the MOs containing LUMOs. I even used the wfn file obtained from the OT calculation with Broyden but again it does not work. Also, I used SZV basis set and different types of solvers for POISSON. None of them worked and I am completely confused. Can anyone help me to obtain the convergence? Or any hint so I can print the MOs with LUMOs (since with OT I can print MOs but they do not contain the LUMOs)?

Thanks in advance.

Here is my input:  
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