[Wien] FSM calculations

[Jailton Almeida]

Hello Wien users,

I have done fixed spin moment (FSM) calculation for a case with six
atoms without vacancy and I got
reasonable results. Now I have tried with vacancy and I could not reach
the convergence
for such moment. The initialization was ok, then I run the scf cycle
(runfsm_lapw -i 30 -m 2.0)
and after 30 iterations without any error messages I got  MMTOT around
4. I have also increased
the number of iterations (50) and the result is similar, MMTOT around 4.

 Does anyone kwon what I should do?


Best regards,


Jailton



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*   Jailton Almeida                   *                                      *
*   Condensed Matter Theory Group     *           Phone: +46(0)18-471 35 32  *
*   Department of Physics             *           Fax:   +46(0)18- 51 17 84  *
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