[QE-users] NEB.x: large error in first image, applying Electric field

[Jibiao Li]

Hi, Masumeh


I guess atomic positions of frozen atoms are not the same. Please carefully check the atomic positions. 


Best 
Jibiao Li



------------------ Original ------------------
From: "Masum Alihosseini"<masumalihosseini at gmail.com>;
Date: Wed, May 13, 2020 06:57 PM
To: "users"<users at lists.quantum-espresso.org>;

Subject: [QE-users] NEB.x: large error in first image, applying Electric field



Dear QE users and developers,I'm trying to perform NEB calculations in the presence of the electric field (tefield). However, I've already optimized the first and last images, applying electric field, the error of the first and last images are very high. How can I solve this problem and get proper results? best regards Masumeh AlihosseiniPhD student, University of Zanjan, Iran
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