[Wien] spin-polarized calculations

[Peter Blaha]

> is there a way to use files from a converged non-magnetic calculation in 
> a new spin-polarized calculation (but with no spin-polarization, of 
> course)?
> 
> I tried the following:
> 
> 1) run_lapw
> 2) cp case.vector case.vectorup(dn)
>     cp case.energy case.energyup(dn)
>     cp case.vsp case.vspup(dn)
>     cp case.vns case.vnsup(dn)
> 3) x lapw2 -up
>     x lapw2 -dn
> 4) x lcore

You need:  x lcore -up / -dn
and   rm case.clmsum_old

> 5) x mixer with
>     PRATT  0.0   YES  (BROYD/PRATT, BG charge (-1 for core hole), norm)
>     1.00            mixing FACTOR for BROYD/PRATT scheme

check case.scfm. Does it look like a spin-polarized scf file (up and dn 
charges, ....)
check case.clmup/dn/sum  are they identical /twice as large ???

And case.clmsum should basically be the same as the save clmsum file 
from run_lapw.

> 6) clean
> 7) runsp_lapw
> 
> lapw0 finished successfully, but lapw1 gave a
>   'SELECT' - no energy limits found for atom   6  L= 0
>   'SELECT' - E-bottom    2.76451   E-top -200.00000
> error.
> 
> Would you have any advice?
> 
> Thank you,
> Kateryna
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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