[Wien] A question on spin density map

[Stefaan Cottenier]

>  Can I use the following command to get spin density
>map for a magnetic system calculation with LDA+U
>including SO
>
>   x lapw1 -orb -so -up/dn (to get the valid          
>                                                   
>                                        
>vectorsoup/dn)
>   x lapw2 -so -up/dn
>   x lstart
>   x lapw5 -so -up/dn
>
>  
>

After the regular scf-cycle, just 'x lapw5 -c -up' with 'RHO SUB' in 
line 6 should work. (I never did this with spin-orbit coupling, but 
would think that is OK). You don't need lstart, since you subtract 
crystalline down from crystalline up, no atomic info is needed. You also 
don't need -so for lapw5 (check at the last line of 'x lapw5 -h' that 
this program doesn't read the option '-so'.

Stefaan




> Thank you again for your help
> 
> with my best wishes
>
>--- Stefaan Cottenier
><Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
>  
>
>> 
>>    
>>
>>> Q1:  Is it possible using Wien2k code to plot the
>>>spin
>>>density map for a given magnetic system? 
>>>      
>>>
>>See usersguide, section 8.6.3 (lapw5), input line 6,
>>keyword SUB.
>>
>>Stefaan
>>
>>
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