[Wien] Error in the first cycle of La

[shamik chakrabarti]

Dear Lyudmila,

         Yes you are right. The struct file was wrong. The atomic
coordinates of the 2nd La atom has to be put like (1/3 2/3 1/4) & then
there only 2 equivalent atoms created instead of 6 atoms as has been seen
in the initial & wrong struct file. Now the simulation is running smoothly.

Thank you for your prompt response.

with regards,


On Fri, Oct 2, 2015 at 7:06 PM, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:

> 02.10.2015 15:19, shamik chakrabarti wrote:
>
>> Error in LAPW1
>>   'SELECT' - no energy limits found for atom   1  L= 0
>>   'SELECT' - E-bottom -200.00000   E-top   -2.46455
>> I am sending also the struct file herewith this mail.
>>
>
> The struct file that you sent does not pass even nn program.
> There are triple atoms:
> ATOM  -2: X=0.33330000 Y=0.66670000 Z=0.25000000
>       -2: X=0.33340000 Y=0.66670000 Z=0.25000000
>       -2: X=0.33330000 Y=0.66660000 Z=0.25000000
>
>       -2: X=0.66670000 Y=0.33330000 Z=0.75000000
>       -2: X=0.66660000 Y=0.33330000 Z=0.75000000
>       -2: X=0.66670000 Y=0.33340000 Z=0.75000000
>
> By the way, do pay attention to the rounding error (.33330000 should be
> .33333333 and .66670000 -> 66666667)
>
> Best wishes
>   Lyudmila Dobysheva
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-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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