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1.3.4 ex_opte_more1.sh

In the convergence of the electron system, following ex_opte.sh, the further convergence of the electron system is executed. At the end, atomic force and pressure of system are calculated. For details of the configuration of input data, etc., refer to the item of ex_opte.sh.

電子系の収束で、ex_opte.shに続けて、さらに電子系の収束を行い、 最後に原子に働く力と系の圧力を計算する。入力データの設定等は、 ex_opte.shの項目を参照のこと。


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Copyright (C), Tatsuki Oda (oda@cphys.s.kanazawa-u.ac.jp, Kanazawa University)