[Wien] problem with supercell

[Yaron and Angelica]

Hello WIEN users,

I'm working with supercell of 16 atoms (unit cell FeAl b2) and it takes to much time for
process "x dstart" (initialization of the calc.) and for the SCF
calc. How can I reduce the calculation time? I took 1000 k-mesh,
maybe it is to much or there are some others parameters to consider.


My second question about vacancy ball creation in this supercell.
I took 15 atoms (without atom in the center of supercell) and the SCF
stopped with error in lapw1 :

'INILPW' - can't open unit: 18
 'INILPW' -        filename: FeAl-vb3.vsp                                      
 'INILPW' -          status: old          form: formatted                      
 'LAPW1' - INILPW aborted unsuccessfully.


 please advice.
 

  

-- 
Best regards,
Angelica                          mailto:strutza at bgumail.bgu.ac.il