[Wien] A question on minimization of positions.

[Michael Gurnett]

depends on the size of the unit cell. just increase the number of k-points 
until you find that the forces on individual atoms does not change when you 
increase the number of k points

Michael
----- Original Message ----- 
From: <zhgh at theory.issp.ac.cn>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, December 22, 2004 4:06 AM
Subject: [Wien] A question on minimization of positions.


> Dear all,
>     Would you please tell me how many k-points are enough to run
> mini_lapw on structure optimization ?
>     Many thanks for your help!
> Best wishes!
>
>
> -- 
> =====================================================
> Mr. GuoHua Zhong
> Address:
>    Key Laboratory of Materials Physics,Institute
>    of Solid State Physics, Chinese Academy of Sciences
>    Hefei, Anhui P.O.Box 1129, 230031 P. R. China
> Telephone:
>    86-551-5591464 (Office)
>    86-551-5592732 (Home)
> E-Mail:
>    zhgh at theory.issp.ac.cn
>
>
>
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