I don't know from where you have this recipe, but it does not work. From a non-spinpolarized calc. you cannot go to a spin-polarized solution.

For difficult spin-polarized calculations you may need more than the 40 default iterations. Continue and specify more iterations (-i 80 or more).

Sometimes, if the mixer really gets confused, it might be necessary to trick it. If the solutions oscillate, do 1-2 PRATT cycles (rm *.broy*) or try MSEC3 instead of MSR1.

Most of the time, a better k-mesh (more points) and/or Temperature broadening (TEMP/S with max 0.010) may help. But don't forget at the end to reduce the broadening again (0.002 ~ Room temperature)

If you want to "help" mixer to reach convergence in a really difficult situation (and come out of a unclear situation) you could use the FSM method. Suppose you do a supercell of 200 Fe atoms (this would probably be a "difficult" system), you can estimate the total spin as 200*2.2 and do a runfsm -m 440.


Am 18.11.2019 um 18:02 schrieb Abderrahmane Reggad:
Hello wien users

When we encounter a problem of converge in a spin polarized calculation there is a solution which states that we do a non spin polarized calculation which is known with its faster convergence and using the new densities as starting densities for a new spin polarized calculation.

My question is how to do that ?

Best regards

--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria
Tel: +213(0)561861963 - Algeria

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