Re: [Phonopy-users] Error of "BORN not found"
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From: Atsushi T. <atz...@gm...> - 2016-01-28 13:53:12
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The file name has to be BORN, and you specify not "--nac born_charge_file_name" but just "--nac". This user-interface design is not good... Togo On Thu, Jan 28, 2016 at 10:45 PM, liy...@gm... <liy...@gm...> wrote: > Dear Prof. Togo, > > Thanks for your kind response to my last question about the unit conversion. > According to the information you provided, the energy unit in PWscf is Ry > and the distance unit is Bohr, so I use 2 as the unit conversion. > According to the format for born effective charge file as written in Phonopy > manual, I should first start with the unit conversion, then dielectric > constant, after that comes Born effective charges (9 columns) for each atom. > So I prepared the born charge file following this way. When I employed > "--nac born_charge_file_name", phonopy told me the "BORN not found". I > checked the filename carefully and found there is no mistake with the file > name I provided. Could you kindly give me any tip to solve this problem? > > Thanks you for your kind efforts! > > Best Regards, > Dr. Yin Li > Research Associate > Department of Biophysics, Medical School, University of Pecs, > No.12 Szigeti Street, Pecs, H-7624, HUNGARY > Phone: +36-72-535271/36271 > > ________________________________ > Dr. Yin Li > Department of Biophysics,Medical School, University of Pecs, > No.12 Szigeti Street, Pecs, H-7624, HUNGARY > Phone: +36-72-535271/36271 > > ------------------------------------------------------------------------------ > Site24x7 APM Insight: Get Deep Visibility into Application Performance > APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month > Monitor end-to-end web transactions and take corrective actions now > Troubleshoot faster and improve end-user experience. Signup Now! > http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140 > _______________________________________________ > Phonopy-users mailing list > Pho...@li... > https://lists.sourceforge.net/lists/listinfo/phonopy-users > -- Atsushi Togo Elements Strategy Initiative for Structural Materials, Kyoto university E-mail: atz...@gm... |