Dear Professor Zhong:
I encountered an error when running elastool, the error is as follows:
❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤
❤ ElastoMechanical Simulations ❤
❤ using ❤
❤ ElasTool Version: 3.70 ❤
❤ Calculations started at 03:37:34 on 2024-12-02 ❤
❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤
An error occurred on attempt 1: POTCAR for C not found in any of the expected directories!
An error occurred on attempt 2: POTCAR for C not found in any of the expected directories!
An error occurred on attempt 3: POTCAR for C not found in any of the expected directories!
Traceback (most recent call last):
File "/home/wuan/anaconda3/bin/elastool", line 159, in
pos_optimized = optimize_initial_str(pos_conv, cwd, 'fixed-pressure-opt')
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/wuan/anaconda3/lib/python3.11/site-packages/optimize_initial_str.py", line 81, in optimize_initial_str
return pos_optimized #if attempt < max_retries else None
^^^^^^^^^^^^^
UnboundLocalError: cannot access local variable 'pos_optimized' where it is not associated with a value
There is a POTCAR file in my directory, but I don’t know why such an error occurs. This is my input file.
elastool.in.txt
Dear Professor Zhong:
I encountered an error when running elastool, the error is as follows:
❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤
❤ ElastoMechanical Simulations ❤
❤ using ❤
❤ ElasTool Version: 3.70 ❤
❤ Calculations started at 03:37:34 on 2024-12-02 ❤
❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤❤
An error occurred on attempt 1: POTCAR for C not found in any of the expected directories!
An error occurred on attempt 2: POTCAR for C not found in any of the expected directories!
An error occurred on attempt 3: POTCAR for C not found in any of the expected directories!
Traceback (most recent call last):
File "/home/wuan/anaconda3/bin/elastool", line 159, in
pos_optimized = optimize_initial_str(pos_conv, cwd, 'fixed-pressure-opt')
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/wuan/anaconda3/lib/python3.11/site-packages/optimize_initial_str.py", line 81, in optimize_initial_str
return pos_optimized #if attempt < max_retries else None
^^^^^^^^^^^^^
UnboundLocalError: cannot access local variable 'pos_optimized' where it is not associated with a value
There is a POTCAR file in my directory, but I don’t know why such an error occurs. This is my input file.
elastool.in.txt