[Pw_forum] surface calculations

yccheng.nju yccheng.nju at gmail.com
Wed Mar 18 02:07:22 CET 2009

Dear motochi,
      As far as I know, there is not such a script to model diamond(111) surface in pwscf package.  But you can build it by yourself with some other tools.
      If you have Materials Studio Visualizer, this work is very easy. You can follow the instruction of modeling surface in Materials Studio, and covert the *.cell file for pwscf or some other package (abinit, etc. ) !    I think you can google search some modling tools to build the surface.


发件人:isaac motochi
发送日期:2009-03-17 16:13:49
主题:[Pw_forum] surface calculations

Dear all,
I wish to get help in setting up a script that can be used in modeling a
diamond (111) surface upto 5bilayers. I will also appreciate the script can
be sent to my address ismotochi at gmail.com so that I can view it with



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