Support Questions
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Hi everyone,
I want to calculate elastic constants using espresso-5.0.1. First I use the three scripts for volume optimisation and plot. Now I copy the input file from the site of lecture-regensburg and run QE-SETUP-elastic-strain.py…I got the following error:
~/espresso-scripts/elasticity/QE-SETUP-elastic-strain.py
Enter maximum Lagrangian strain [smax] »» 0.5
Enter the number of strain values in [-smax,smax] »» -0.5,0.5
Traceback (most recent call last):
File "/home/pratik/espresso-scripts/elasticity/QE-SETUP-elastic-strain.py", line 42, in <module>
strain_points = int(abs(strain_points))
TypeError: bad operand type for abs(): 'tuple'
I could not make out what it means…can any one help me to solve and run this...?
Pratik Kumar Das
Junior Research Fellow
Jadavpur University
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