[Wien] lapw1.error

[Peter Blaha]

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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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671