[ADF-LIST] 答复: surface modeling and surface energy of polymer

Arslan Ullah ullaharslan at gmail.com
Sun Jan 28 18:15:34 CET 2018

Dear Huang Xuwei
I think you are beginner I willl suggest you to have the video lectures
about working in GUI environment, as given here,
https://www.scm.com/doc/Tutorials/BAND/band_getting_started.html
hope it willl help. Best wishes for your work.
Best Regards
Arslan Ullah


On Sun, Jan 28, 2018 at 5:01 AM, 黄旭炜 <huangxw at ncepu.edu.cn> wrote:

> Pier,
>
>
>
> Thanks a lot! but I have no idea about how to start the 1D periodic for
> polymer. Cause I can only use the tools in GUI for the slab of crystals or
> something others
>
>
>
> Is there any traning?
>
>
>
> Best regards!
>
>
>
> 黄旭炜
>
>
>
> 博士研究生
>
> 华北电力大学
>
> 高电压与电磁兼容北京市重点实验室
>
> 电话:18008373916 <(800)%20837-3916>
>
>
>
> Huang Xuwei
>
>
>
> PhD Candidate
>
> Beijing Key Lab of High voltage & EMC
>
> North china electric power university
>
> Tel: +86-18008373916 <+86%20180%200837%203916>
>
>
>
> *发件人:* adflist-bounces at scm.com [mailto:adflist-bounces at scm.com] *代表 *Pier
> Philipsen
> *发送时间:* 2018年1月26日 19:12
> *收件人:* ADF discussion list <adflist at scm.com>
> *主题:* Re: [ADF-LIST] surface modeling and surface energy of polymer
>
>
>
> Dear user,
>
>
>
> We do not have automatic tools to increase the periodicity.
>
>
>
> One possible approach is to start from the (1D periodic) polymer and then
> simply set (in the GUI) the periodicity to “slab”. You can play around with
> the second lattice vector, till you get something looking ‘reasonable’.
> Then you can optimize the resulting slab geometry, including lattice
> optimization. Most likely you want to use a dispersion correction, so
> something like pbe-d3.
>
>
>
> At the moment I do not have a clear understanding about how to calculate
> the surface energy of polymers.
>
>
>
> Best regards, Pier
>
>
>
>
>
> Op 26 jan. 2018, om 04:08 heeft 黄旭炜 <huangxw at ncepu.edu.cn> het volgende
> geschreven:
>
>
>
> Hello colleagues,
>
>
>
> I am processing on the surface properties of polymer. But in ADF I can
> only build a surface of crystal.
>
>
>
> I have no idea about how to model the polymer and build a surface to
> calculate the surface energy.
>
>
>
> Do you have any idea?
>
>
>
> Thanks
>
>
>
> Huang Xuwei
>
>
>
> PhD Candidate
>
> Beijing Key Lab of High voltage & EMC
>
> North china electric power university
>
> Tel: +86-18008373916 <+86%20180%200837%203916>
>
>
>
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-- 
Kind Regards

Arslan Ullah
M Phill Researcher
Material Simulation ,DFT
University of Gujrat
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