[CP2K-user] [CP2K:21336] Re: Optimization of Pt111 structure with dipole correction is difficult to converge

[tiankongbuyi]

Thank you, Marcella. I will try it .
Best regards 
Xiangyan Hou 
---- Replied Message ----
FromMarcella Iannuzzi<marci.akira at gmail.com>Date4/6/2025 17:26Tocp2k<cp2k at googlegroups.com>Subject[CP2K:21325] Re: Optimization of Pt111 structure with dipole correction is difficult to converge
Dear Xiangyan Hou
Try to reduce the mixing parameter ALPHA
Regards
Marcella
On Friday, April 4, 2025 at 5:05:07 PM UTC+2 tianko... at gmail.com wrote:
Dear CP2K Community,
I hope this message finds you well.
I am currently attempting to calculate the work function of the Pt 111 surface but am encountering difficulties with convergence when applying dipole correction. Conversely, removing the dipole correction results in rapid convergence. Could you please offer any advice on how to achieve convergence with dipole correction enabled? The cp2k input and output files are in the attachment
Thank you for your help!
Best regards, 
Xiangyan Hou
tiankongbuyi
tianko... at gmail.com
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