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

Mohammad Shakiba mshakiba.... at gmail.com
Thu Oct 31 10:19:01 UTC 2019

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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