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"
