QE-SETUP-elastic-strain.py doesn't work for the example provided on Lecture Regensburg
Forum » Forum / Support Questions » QE-SETUP-elastic-strain.py doesn't work for the example provided on Lecture Regensburg
Started by: PRATIK KUMAR DAS (guest)
Date: 20 Jan 2014 07:37
Number of posts: 2
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Summary:
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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