>Hi Cristian,Thank you for you kind reply, and it is very useful for me. As you >have experience with extracting the potential, how did you get it, did you get >it by average.x. I do not know how to use average.x to get the average >electrostatic potential. Actually, I write a piece of code to obtain it of the >simulation cell. You comments are appreciated. Regards. Evan USC, China
> -----原始邮件----- > 发件人: Cristian Degli Esposti Boschi <[email protected]> > 发送时间: 2017年2月27日 星期一 > 收件人: [email protected] > 抄送: > 主题: Re: [Pw_forum] The unit of potential (??) > > Hi Evan, > > regarding your question below, various times I had to extract the > potential with the same parameters for pp.x > > AFAIK the units used in that case are ATOMIC RYDBERG UNITS, that means > Rydbergs (Ry) for energy, and > > > 1 Ry = 13.6057 eV > > > Cheers > > > >Hello, everyone > > >I output the potential by pp.x (iflag = 3, output_format = 5), I like > >to know what is the unit of the potential, and how to convert to the > >unit with eV. > >Thank you in advance. > > >Evan > >USC, China > > -- > Cristian Degli Esposti Boschi > CNR-IMM, Sezione di Bologna, > via Gobetti, 101, 40129, Bologna, Italia > tel. ++39 051 6399152, fax ++39 051 6399216 > email: degliesposti -AT- bo.imm.cnr.it > web: www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/ > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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