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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