I have tried the simple systems and nanolayers, and I calculated the band
structure of them but I have never run to this problem. please help me
Best regard.
2015-11-22 12:53 GMT+03:30 mitra narimani :
> yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time
> for example x lapw1 -up ... and x lapwso ...
> while DOS of this calculation is carried out very well and the s, p, d and
> f characters are determined very well.
>
> 2015-11-21 23:29 GMT+03:30 mitra narimani :
>
>> Hi yes, I change the first character corresponding to different atoms and
>> second corresponding to the s, p, d and f orbitals and change the size of
>> heavier plotting but the band structure is the same as before and defult of
>> wien.
>> Note, my supercell has 96 atoms and calculations are carried out by
>> wien2k version13.
>>
>
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