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

Mohammad Shakiba mshakiba.... at gmail.com
Thu Oct 31 11:27:25 UTC 2019

Dear Juerg Hutter,

Thanks for you reply. I tried this but it does not converge. I used this 
method for other systems (for example for CdSe or PbSe quantum dots) but 
when I use it for perovskite, it does not work. I thought it probably is 
because of iodine, so changed the iodine to Br or Cl but did not change 
anything. Now I wonder that it is because of my molecular structure since I 
have optimized the structure using OT method. Also, I have run MD at 300K 
and the MD results are good. Do you think that the structure is my problem 
and I have to change it? The same structure image is shown below:

Thanks and Best.

On Thursday, October 31, 2019 at 2:00:19 PM UTC+3:30, jgh wrote:
> Hi 
> 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 
> regards 
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Mohammad Shakiba" 
> Sent by: c... at googlegroups.com <javascript:> 
> 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:   
>   -- 
>  You received this message because you are subscribed to the Google Groups 
> "cp2k" group. 
>  To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com <javascript:>. 
>  To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/273264c3-b84c-4dbd-8736-74df084aa9c4%40googlegroups.com. 
> [attachment "B.inp" removed by Jürg Hutter/at/UZH] 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191031/38a9c578/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Auto Generated Inline Image 1
Type: image/png
Size: 36941 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191031/38a9c578/attachment.png>

More information about the CP2K-user mailing list