You made some error. It cannot be correct that one finds E-bottom for
atom 7 at -8 Ry, but no E-top.
a) Your struct file is wrong ? RMT om ???
b) initialization did not work. copy struct file in new directory and
start again.
Other wise we need more details (case.struct)
Am 03.02.2015 um 17:27 schrieb Mohammed Abujafar:
Dear WIEN2k users,
Hi,
I am trying to do interface calculations.I have built my interface
without any problem.The initialization was done successfuly.When I start
running the scf I got the following:
LAPW0 END
SELECT - Error
stop error
--------------------------------------------------------------------------------------
start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go)
cycle 1 (Tue Feb 3 17:10:02 CET 2015) (40/99 to go)
lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io
3pf+0w
lapw1 -c (17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k 3224+2504io 1pf+0w
stop error
-------------------------------------------------------------------------------------------------------------------------------------------
I have checked out the lapw1.error , I found the following:
'SELECT' - no energy limits found for atom 7 L= 0
'SELECT' - E-bottom -8.58284 E-top -200.00000
===================================================================================
How can I solve this error? Your help is so appreciated.
With best regards
Mohammed
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