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<BR> Dear Linh,<BR>
Thank you very much.<BR>
I'll try it!<BR>
regards<BR>
Jianchun<BR>
<BR>> Date: Mon, 8 Mar 2010 11:31:56 +0100<BR>> From: nnlinh@sissa.it<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] How to get the electrical potential of each atom<BR>> <BR>> wujianchun wrote:<BR>> > Dear Linh,<BR>> > Thank you very much.<BR>> ><BR>> > VBM means " valence band maximum". defect study needs to align the VBM <BR>> > between the perfect supercell and defect supercell.<BR>> Interesting, thank for explain. Maybe when you draw the local ionic <BR>> potential belong to Oz, you can see a change of the potential curve at <BR>> the defect plane.<BR>> > if I put "plot_num =2", How to put the value of /iflag to get the <BR>> > /local ionic potential/ /of each atom/? /<BR>> > /There is no iflag value to specify the position of 0-dimension./<BR>> > //<BR>> You put iflag=3, output_format=3<BR>> Then you need run average.x to average from 3D to 1D presentations. The <BR>> input file for average.x run can be referred in PP/average.f90 file.<BR>> Anyway, you can refer similarly the input files and the calculation of <BR>> Work-function example, but plot_num =2<BR>> <BR>> Good luck,<BR>> Linh<BR>> <BR>> <BR>> <BR>> > iflag=<BR>> > 0 1D plot of the spherical average<BR>> > 1 1D plot<BR>> > 2 2D plot<BR>> > 3 3D plot<BR>> > 4 2D polar plot on a sphere<BR>> ><BR>> > Many thanks<BR>> ><BR>> > Regards<BR>> > Jianchun<BR>> ><BR>> ><BR>> ><BR>> > > Date: Mon, 8 Mar 2010 09:21:46 +0100<BR>> > > From: nnlinh@sissa.it<BR>> > > To: pw_forum@pwscf.org<BR>> > > Subject: Re: [Pw_forum] How to get the electrical potential of each atom<BR>> > ><BR>> > ><BR>> > > > Dear sir,<BR>> > > ><BR>> > > > How to get the electrical potential of each atom for the VBM<BR>> > > > correction of defect study?<BR>> > > "VBM" what is it?<BR>> > > It is hardly to understand the definition "electrical potential of each<BR>> > > atom", do you mean "local ionic potential" ?<BR>> > > If yes, you can put "plot_num = 2" in input file of pp.x.<BR>> > ><BR>> > > Linh.<BR>> > ><BR>> > > -----------------------------------------------------<BR>> > > Nguyen Ngoc Linh, PhD Student<BR>> > > c/o: SISSA & CNR-INFM Democritos,<BR>> > > via Beirut 2-4, 34014 Trieste (Italy)<BR>> > > email: nnlinh@sissa.it<BR>> > > phone: +39 04 03787 319<BR>> > > skype: ngoclinh84phys<BR>> > > -----------------------------------------------------<BR>> > > "The physics is theoretical but the fun is real"<BR>> > ><BR>> > ><BR>> > > _______________________________________________<BR>> > > Pw_forum mailing list<BR>> > > Pw_forum@pwscf.org<BR>> > > http://www.democritos.it/mailman/listinfo/pw_forum<BR>> ><BR>> > ------------------------------------------------------------------------<BR>> > ????? Windows Live Messenger ???????! ????! <BR>> > <http://www.windowslive.cn/messenger/><BR>> > ------------------------------------------------------------------------<BR>> ><BR>> > _______________________________________________<BR>> > Pw_forum mailing list<BR>> > Pw_forum@pwscf.org<BR>> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>> > <BR>> <BR>> <BR>> -- <BR>> -----------------------------------------------------<BR>> Nguyen Ngoc Linh, PhD Student<BR>> c/o: SISSA & CNR-INFM Democritos,<BR>> via Beirut 2-4, 34014 Trieste (Italy)<BR>> email: nnlinh@sissa.it<BR>> phone: +39 04 03787 319<BR>> skype: ngoclinh84phys<BR>> -----------------------------------------------------<BR>> "The physics is theoretical but the fun is real"<BR>> <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR> <br /><hr />使用Messenger保护盾2.0，支持多账号登录！ <a href='http://www.windowslive.cn/safe/' target='_new'>现在就下载！</a></body>
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