you have only 8 symmetry operations, I would expect 16 !

how much did you reduce the rmt's and what is the nearest neighbour distance 
for the structure with smallest volume
is the struct file the original one ? 

any warnings during initialisation ?
did you run a scf cycle for the structure ? Does it run without errors 

you don't give enough information 


DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [] im Auftrag von shamik 
chakrabarti []
Gesendet: Mittwoch, 11. Januar 2017 08:33
An: A Mailing list for WIEN2k users
Betreff: [Wien] Volume optimization Calculation stopped at its very first cycle

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
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