[Wien] interface energy

[Oleg Rubel]

Here is an example on calculation of a formation energy for antiphase boundaries in III-V semiconductors using Wien2k (http://www.tbrri.com/~orubel/publications/2009/IntJMolSci_v10_p5104_y2009.pdf)
I hope it will help.

Oleg

>>> On 12/24/2012 at 9:11 AM, in message
<1356358290.40124.YahooMailClassic at web15907.mail.cnb.yahoo.com>, yu li
<lywust at yahoo.com.cn> wrote:

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> Hello everyone,
>      I want to calculate the interface energy of a supercell which has about 
> 30 atoms using wien2k, but I found it spent too much time for computer to 
> calculate it. I am comfused about it. Is the amount of computation too much 
> due to the full-potential? Maybe the parameters I specified is not 
> appropriate? 
>      I want to ask for some references about the interface energy. I would 
> appreciate it if you sent me some paper with detailed calculational method.  
>  
> Thank you very much!
> LiYu