[Wien] MBJ- for spin-polarized case

tripurari sinha sinha_tp at yahoo.com
Mon Nov 5 09:17:55 CET 2012


Dear Prof. Cottnier
 
I have done the MBJ calculation for a simple perovskite system without spin-polarization successfully. But when I tried for the spin-polarized case for the same system it shows an error after running the following line:
 
run_lapw -NI -i 1
 
The error is 
 
Error in LAPW1
 
"INILPW' - can't open unit :18
'INILPW' - filename : case.vsp
'INILPW"- status:old           form: formatted
'LAPW1' -INILPW aborted unsuccessfully.
 
Is this possible to do the MBJ  calculation for a spin-polarized case.
 
Please help me to resolve this problem.
 
With kind regards
T. P. Sinha

From: Dr. T. P. Sinha
Department of Physics
Bose Institute
93/1, Acharya Prafulla Chandra Road
Kolkata - 700009, India
Cell No. 09830159422
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