Dear Linh, Thank you very much.
VBM means " valence band maximum". defect study needs to align the VBM between the perfect supercell and defect supercell. if I put "plot_num =2", How to put the value of iflag to get the local ionic potential of each atom? There is no iflag value to specify the position of 0-dimension. iflag= 0 1D plot of the spherical average 1 1D plot 2 2D plot 3 3D plot 4 2D polar plot on a sphere Many thanks Regards Jianchun > Date: Mon, 8 Mar 2010 09:21:46 +0100 > From: nnlinh at sissa.it > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] How to get the electrical potential of each atom > > > > Dear sir, > > > > How to get the electrical potential of each atom for the VBM > > correction of defect study? > "VBM" what is it? > It is hardly to understand the definition "electrical potential of each > atom", do you mean "local ionic potential" ? > If yes, you can put "plot_num = 2" in input file of pp.x. > > Linh. > > ----------------------------------------------------- > Nguyen Ngoc Linh, PhD Student > c/o: SISSA & CNR-INFM Democritos, > via Beirut 2-4, 34014 Trieste (Italy) > email: nnlinh at sissa.it > phone: +39 04 03787 319 > skype: ngoclinh84phys > ----------------------------------------------------- > "The physics is theoretical but the fun is real" > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ MSN????????????????25???????????2010????????? http://kaba.msn.com.cn/?k=1 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100308/aaf9f57b/attachment.htm
