[QE-developers] Maybe a Bug of NEB?
叶锦涛
yejintao at nimte.ac.cn
Thu Feb 27 16:42:31 CET 2025
Dear QE developers,
I have discovered an error in the NEB module of QE. When using the second input method of the NEB module (i.e., -input_images), when reading and performing calculations on the pw_1, pw_2, ..., pw_n.in files that need to be computed, the coordinate settings are read according to the coordinates in each pw_.in file. However, other calculation settings (e.g., starting_magnetization, diagonalization, etc.) are directly read from the settings in the last pw_n.in file. This results in the inability to set different initial magnetic moments or diagonalization methods for different images, causing inconvenience in calculations.
Best regards,
Yejintao
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