[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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