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Dear Linh,<BR>
Thank you very much. <BR>
<BR>
VBM means " valence band maximum". defect study needs to align the VBM between the perfect supercell and defect supercell.<BR>
<BR>
if I put "plot_num =2", How to put the value of <EM>iflag to get the </EM>local ionic potential<EM> </EM>of each atom<EM>? </EM><BR>
<EM>There is no iflag value to specify the position of 0-dimension.</EM><BR>
<EM></EM> <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 /><hr />使用新一代 Windows Live Messenger 轻松交流和共享！ <a href='http://www.windowslive.cn/messenger/' target='_new'>立刻下载！</a></body>
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