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
Ciao
Gerhard
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
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik
chakrabarti [shamik...@gmail.com]
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
INDIA
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