[CP2K-user] [CP2K:16444] how to set a current restart input in AIMD

[Thomas Kühne]

The problem you are experiencing is independent of the EXT_RESTART, but due to a singular overlap matrix. 
Irrespective of that I would like to suggest to reduce to OT STEPSIZE to 0.125 or 0.1 and increase the number 
of inner SCF cycles. 

Best, 
Thomas Kühne

> Am 04.11.2021 um 14:01 schrieb 许徐君 <pxp1151117 at gmail.com>:
> 
> I am a newbie to cp2k. When I use ext_restart of cp2k to run cp2k, SCF will run at the beginning, but it will be aborted at a certain time, but the model and input at the beginning can be run. I hope any kind person can Guide me, thank you very much, the following is my input file and output
> Looking forward to your reply
> 
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> <result.out><c_water-1_3000.restart><GW300.inp>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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