Dear Linh,
Thank you very much. I'll try it! regards Jianchun > Date: Mon, 8 Mar 2010 11:31:56 +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 > > wujianchun wrote: > > 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. > Interesting, thank for explain. Maybe when you draw the local ionic > potential belong to Oz, you can see a change of the potential curve at > the defect plane. > > 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./ > > // > You put iflag=3, output_format=3 > Then you need run average.x to average from 3D to 1D presentations. The > input file for average.x run can be referred in PP/average.f90 file. > Anyway, you can refer similarly the input files and the calculation of > Work-function example, but plot_num =2 > > Good luck, > Linh > > > > > 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 > > > > ------------------------------------------------------------------------ > > ????? Windows Live Messenger ???????! ????! > > <http://www.windowslive.cn/messenger/> > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > ----------------------------------------------------- > 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 _________________________________________________________________ ?????????Windows Live????????? http://windowslivesky.spaces.live.com/blog/cns!5892B6048E2498BD!889.entry -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100308/621e8b49/attachment.htm
