Elastic constant Problems


#1

Dear Users
I want to use the python script for calculation of elastic properties as mentioned in the web(https://github.com/keeeto/VASP-Elastic) But I got this error message while running the script.please suggest solution.
File “ElasticProperties.py”, line 101
print "Voigt-Reuss-Hill bulk modulus (GPa): ", Kvrh
^
SyntaxError: invalid syntax


#2

Hi, that script/repo is not supported by us. I do see that you raised an issue in that repo, which is good. My guess is that you are using Python 3, and the script was written using Python 2 because it uses backwards-incompatible print statement syntax. You’ll need to surround the input to print with parentheses. Do suggest to the repo owner that they update the code to be Python3-compatible.

We do support and maintain open codebases for helping you run and analyze the output of VASP calculations to determine elastic properties: see the atomate and pymatgen libraries.