[Wien] Error in the first cycle of La
shamik chakrabarti
shamikphy at gmail.com
Fri Oct 2 14:19:53 CEST 2015
Dear wien2k users,
We are trying to run a simple SCF for La based on
its experimental structural data. It shows the following error on its first
cycle :
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 0
'SELECT' - E-bottom -200.00000 E-top -2.46455
I am sending also the struct file herewith this mail. Any response in this
regard will be appreciated.
with regards,
--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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