Thanks, it's working now! case.scfm and other files do look like
spin-polarized.
But is it normal that there is a small jump in energy:
:ENE : ********** TOTAL ENERGY IN Ry = -386334.44392673
:ENE : ********** TOTAL ENERGY IN Ry = -386334.44396356
:ENE : ********** TOTAL ENERGY IN Ry = -386334.44396524
:ENE : ********** TOTAL ENERGY IN Ry = -386334.44847247
and also the :DIS value suddenly becomes quite larger?
:DIS : CHARGE DISTANCE ( 0.0075857 for atom 12 spin 1)
0.0006768
:DIS : CHARGE DISTANCE ( 0.1267154 for atom 12 spin 1)
0.0420162
Kateryna
On 2018-12-11 12:08, Peter Blaha wrote:
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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