Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I have saved the struct file and I have also
set automatically RMT and continue editing
The initialization was Ok.Thank you very much for your help in advanceWith best
regardsMohammed
On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar
<mabuja...@yahoo.com> wrote:
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 regardsMohammed
STO-LAO-interface-1.struct
Description: Binary data
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