[Wien] lapw1.error

[Mohammed Abujafar]

Correction: attached file contains 2.5 layers of STO instead of 2 layers and 1.5 layers of LAO
 
 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 <mabujafar at 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





    

   
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