[Wien] Volume optimization Calculation stopped at its very first cycle

[shamik chakrabarti]

Dear wien2k users,

                           I am trying to run volume optimization (by
keeping a:b:c = constant) for a cubic cell. However, at its very first
cycle it shows an error;
" error: command   /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw2 uplapw2.def
failed". I am sending the struct file herewith this mail.

Any response in this regard will be helpful for us.

Thanking you,

with regards,

-- 
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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