I have been struggling to optimize a basis set for Fe for a while now. I have the “SpinPolarized True” flag set in the TEMPLATE file. Every time I try to run optimization the program gets to the 6th scf iteration in the job_0001 directory and stops with the error:
“cp: cannot stat `BASIS_HARRIS_ENTHALPY’: No such file or directory
OPTIM_OUTPUT file not available”
If I set SpinPolarized to “False” then the optimization runs just fine. I am initializing the spin with the following block:
1 0.6 90. 0. # Atom index, spin, theta, phi (deg)
There is just one atom present for this optimization. I would appreciate any help.