[Wien] spin-polarized calculations

[foyevtsova]

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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