Problem using fitfc

Alloy Theoretic Automated Toolkit (ATAT)
1

I am using ATAT to do harmonic phonon calculations on FCC metals to determine self-diffusion coefficients.
I have been following my advisor’s instructions on setting up the files to run the calculations. Both my advisor and I have run into a issue. When I attempt to use the command fitfc to generate mt Vol files it either returns a list of commands that can be run or it returns "Segmentation fault (core dumped)". My advisor and I have tried all different variants on the command to no luck. the files I currently have in my directory are as follows.

CONTCAR dos.out energy felecparam fitfcparam force.out hessian.out INCAR KPOINTS OSZICAR OUTCAR param POSCAR POTCAR script stress.out str.out str_relax.out vasp.in vasp.wrap vasp.wrap.relax vasp.wrap.static

I am more than happy to show anyone who can assist with this issue the contents of files that would help diagnose the problem. I believe the problem lies in the files as my advisor also installed ATAT on her profile and ran into the same issues.

Thanks in advance for your help.

2

Sorry for the delay - we’d need your input files: str.out and the command you used to be able to reproduce the problem.

3

I have figured out what was the cause of the problem I was having. I generate the str.out files using the extract_vasp command. The next step is to generate the Vol_* folders via the fitfc command. The problem arises from the fact that my str.out file does not name the atom species at the end of each line. I do self diffusion in metals so I have never really had to worry about labeling my atoms in my poscar. My new question is where is extract_vasp looking for the atom species to write to the str.out files so i can make sure that my files are made correctly without having to edit them for atom species by hand?

Thanks in advance for your help!