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General Questions and Answers / Problem in converging scf when spin direction of all atoms fixed
« on: February 13, 2025, 16:14 »
Hi,
I have a system whose unit cell has 28 atoms ( 4 magnetic atoms and rest non-magnetic). I fixed spin directions (theta and phi) for all the 28 atoms. My system never reaches to convergence. (Some parameters I put are: initial scaled spins as 0.2 for non-magnetic atoms and 1 for magnetic atoms, fixed_spin_energy=5*eV) Please suggest possible solutions.
Thanks
I have a system whose unit cell has 28 atoms ( 4 magnetic atoms and rest non-magnetic). I fixed spin directions (theta and phi) for all the 28 atoms. My system never reaches to convergence. (Some parameters I put are: initial scaled spins as 0.2 for non-magnetic atoms and 1 for magnetic atoms, fixed_spin_energy=5*eV) Please suggest possible solutions.
Thanks