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.