[Wien] spin-polarized calculations

foyevtsova foyevtsova at phas.ubc.ca
Tue Dec 11 20:46:11 CET 2018


Dear wien2k community,

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
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
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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