How to define S in ICONST

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kai_oshiro
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How to define S in ICONST

#1 Post by kai_oshiro » Tue Oct 18, 2022 5:59 am

Dear all,

I have a question about 4.) in the VASP wiki below.
wiki/index.php/ICONST

I don't understand why a2:a3=1.5:2 is defined by "S 0 0 0 0.0 3.0 -2.0 0".

I thought it would be "S 0 0 0 0.0 4.0 -3.0 0" or "S 0 0 0 0.0 2.0 -1.5 0".

Could you please teach me how to set "flag = S" in ICONST?

Kai

ferenc_karsai
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Re: How to define S in ICONST

#2 Post by ferenc_karsai » Tue Oct 18, 2022 3:27 pm

Your understanding of the ICONST file is correct.

The last line should be:
S 0 0 0 0.0 4.0 -3.0 0

It was wrong in the wiki, it's corrected now.. Thank you very much for bringing it to our attention.
We appreciate these reports very much and it will help the users and us a lot.

kai_oshiro
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Re: How to define S in ICONST

#3 Post by kai_oshiro » Wed Oct 19, 2022 7:34 am

I got it!

Thanks for your quick reply!!!

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