[Wien] lapw1.error

[Peter Blaha]

I'm abroad and cannot display your struct file correctly, nor can I test 
it at the moment.

However, I saw that all RMT=2.0 which is for sure not correct.

Am 04.02.2015 um 19:26 schrieb 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
>       <http://astroem.phys.uniroma1.it:7890/util/structrmt.pl?SID=521174>
>
> The initialization was Ok.Thank you very much for your help in advance
> With best regards
> Mohammed
>
>
> 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 regards
> Mohammed
>
>
>
>
>
>
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>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671