[ase-users] EOF Error Vibrational Modes Espresso

[Lance Kavalsky]

Hello,


My end goal is to calculate the vibrational energies (and subsequently ZPE and TS) of an adatom on a fixed substrate using ase.vibrations.


As a test case, I have been trying to reduce my system to only 2 atoms (1 P and 1 Na) to ensure my script is functioning properly (attached). The script successfully reads from the Quantum Espresso input file, and vib.run() will write the pckl displacement files, but it returns EOFError when trying to execute vib.summary().


Any advice or guidance would be very much appreciated.


Thanks,

Lance Kavalsky

HBSc., MASc. Student

Dept. of Materials Science and Engineering

University of Toronto

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