[Phonopy-users] Error of "BORN not found"
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From: <liy...@gm...> - 2016-01-28 13:46:21
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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 |