[Wien] lapw1.error

[Lyudmila Dobysheva]

> 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
>> On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar
>> 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

Dear Mohammed,

I have looked through struct file via xcrysden and see that distances 
between atoms perpendicular to the film surface are too small (1.9 A).
I have some experience with La-Sr-Cu-O system and there was never a 
distance less then 3 A between metals, and 1.8 A between metal-oxygen 
(you have 0.98 A).
Such error ('SELECT' - no energy limits found for atom) is also a sign 
of too close atoms.
Do consider attentively the structure, yours looks unrealistic, imho.

Best wishes
Lyudmila Dobysheva
------------------------------------------------------------------
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
------------------------------------------------------------------
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: lyu at ftiudm.ru, lyuka17 at mail.ru (office)
         lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
------------------------------------------------------------------