[Pw_forum] How to construction of Si(100)-2x2 surface :

泳霆 hisahsi821 at yahoo.com.tw
Mon Mar 20 15:04:02 CET 2006

How to construction of Si(100)-2x2 surface to calculate :
Hi :
  I aimed to construct a three-layered Si(100)-2x2 size .
  but i don't understand how to set up parameters ,
  like how much the atoms needs ? how to set up lattice parameter ?
  I try to see "al001.rx.in" this example ,
  it write in file :
  ibrav       = 6, 
  celldm(1)   = 5.3033D0,
  celldm(3)   = 8.D0, 
  but, i still don't understand why it should be set up by this way ,
  i think , In celldm(1) and celldm(3) , they must have some correlations .
  Why it should be to set celldm(1) and celldm(3) ?
  In Surface Calculation , whether it can use other way to set up model , or not !?
  And , Have any other examples can be understood easily !?
  request your advise . thank you .

___________________________________________________  最新版 Yahoo!奇摩即時通訊 7.0,免費網路電話任你打!  http://messenger.yahoo.com.tw/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20060320/bbe900c3/attachment.html>

More information about the users mailing list