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Dear Prof. Peter Blaha and Georg,<br><br>
Many thanks for your help. Section 10.4 in new Wien2k userguide is
really useful. It helped me a lot. <br><br>
I have one more question: how big is the number of k-points for
super cell? <br><br>
The UG said that <font color="#0000FF"><b>supercells require less
k-points than the original small cell</b></font>. But how much is
it?<br><br>
Let suppose that in order to calculate precisely electronic structure of
one material we need 200 k-points. Now if we generate a super cell:
<b>2x2x1</b>, <b>3x3x1</b>, <b>4x4x1</b>. <b>Approximately</b> how many
k-points do we need? <br><br>
In case of small cell we can estimate this number of k-point by
following instruction in textbook " DFT and the family of..."
by Dr Stefaan Cottenier. But in case of big cell I'm afraid that I'm not
able to proceed such instruction. That is because one SCF- cycle takes
some hours or even more. <br>
<br>
Please advice me how to estimate number of k-points wisely.
<br><br>
I'm grateful so much for helps.<br><br>
Regards,<br>
Khuong<br>
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