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 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 -200.0 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. Y=0.6667 Z=0.2500
> -2: X=0.3334 Y=0.6667 Z=0.2500
> -2: X=0. Y=0. Z=0.2500
>
> -2: X=0.6667 Y=0. Z=0.7500
> -2: X=0. Y=0. Z=0.7500
> -2: X=0.6667 Y=0.3334 Z=0.7500
>
> By the way, do pay attention to the rounding error (. should be
> . and .6667 -> 6667)
>
> Best wishes
> Lyudmila Dobysheva
> --
> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
> 426001 Izhevsk, ul.Kirova 132
> RUSSIA
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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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