[Wien] about mini

lu wei weilu7910 at yahoo.com.cn
Mon Sep 20 06:17:31 CEST 2004


Dear wien user;
  I'm a beginner to wien2k. When I read the userguide about the mini I feel confused about the mini.  It required that x,y,z-delta parameters for damped Newton scheme must be repeated for every atom. As an example: In  FCC TiC.struct , I put in two atoms Ti(0,0,0) and C(0.5,0.5,0.5). How many atoms I should repeat If I need to perform mini ?
Another question: What kind of structure need to use the  program of mini. If use this program , is it used after a scf running?
As a newer , any suggestions would be prefered. Thank you in advance!
yours sincerely,
     wlu



---------------------------------
Do You Yahoo!?
150万曲MP3疯狂搜,带您闯入音乐殿堂
美女明星应有尽有,搜遍美图、艳图和酷图
1G就是1000兆,雅虎电邮自助扩容!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040920/309e0c3d/attachment.html


More information about the Wien mailing list