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michelegalasso / automag

Automatic search for the most stable magnetic state of a given structure
GNU General Public License v3.0
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Error in writing charges.txt #1

Open pshatom opened 1 year ago

pshatom commented 1 year ago

Hello, I'm getting following error in write_charges-9413161.error file. Could you please suggest a solution. Traceback (most recent call last): File "/home/prs221/.local/lib/python3.8/site-packages/fireworks/core/rocket.py", line 261, in run m_action = t.run_task(my_spec) File "/home/prs221/gab317_093025/prs221/automag/common/utilities.py", line 236, in run_task num_ions = [int(item) for item in poscar_lines[5].split()] File "/home/prs221/gab317_093025/prs221/automag/common/utilities.py", line 236, in num_ions = [int(item) for item in poscar_lines[5].split()] ValueError: invalid literal for int() with base 10: 'Zn'

pshatom commented 1 year ago

I solved the error by replacing "5" by "6" in num_ions = [int(item) for item in poscar_lines[5].split()]