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orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
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the coulomb_energy for all stucture is zero. #30

Closed Caixinzhang-hnu closed 4 years ago

Caixinzhang-hnu commented 4 years ago

Fm_il00.cif 0.000 eV Fm_il01.cif 0.000 eV Fm_il02.cif 0.000 eV Fm_il03.cif 0.000 eV Fm_il04.cif 0.000 eV Fm_il05.cif 0.000 eV ........... The command line: ./supercell -i NaYF4-P63m.cif -s 1x1x2 -q -n l20 -o Fm the oxidation state of elements as I show below: “_atom_type_symbol _atom_type_oxidation_number F1- -1 Na1+ 1 Y3+ 3”

orex commented 4 years ago

Dear Caixinzhang-hnu, Please attach the cif file and full output from the supercell program to screen. Best, Kirill

Caixinzhang-hnu commented 4 years ago

thanks! I get the right value with ‘./supercell -i NaYF4-P6.cif -s 1x1x2 -p "Na:c=+1" -p "F:c=-1" -p "Y*:c=+3" -q -n l20 -o P6’.发自我的华为手机-------- 原始邮件 --------发件人： orex notifications@github.com日期： 2020年5月12日周二 晚上8:20收件人： orex/supercell supercell@noreply.github.com抄送： Caixinzhang-hnu 759602389@qq.com, Author author@noreply.github.com主 题： Re: [orex/supercell] the coulomb_energy for all stucture is zero. (#30) Dear Caixinzhang-hnu, Please attach the cif file and full output from the supercell program to screen. Best, Kirill

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orex commented 4 years ago

Good!