Lammps的metal内部设置

Mr. Material

已于 2022-10-29 20:05:07 修改

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分类专栏： LAMMPS小技巧文章标签： Lammps

于 2020-11-06 20:15:05 首次发布

本文链接：https://blog.csdn.net/qq_43689832/article/details/109538463

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  } else if (strcmp(style,"metal") == 0) {
    force->boltz = 8.617343e-5;
    force->hplanck = 4.135667403e-3;
    force->mvv2e = 1.0364269e-4;
    force->ftm2v = 1.0 / 1.0364269e-4;
    force->mv2d = 1.0 / 0.602214129;
    force->nktv2p = 1.6021765e6;
    force->qqr2e = 14.399645;
    force->qe2f = 1.0;
    force->vxmu2f = 0.6241509647;
    force->xxt2kmu = 1.0e-4;
    force->e_mass = 0.0;    // not yet set
    force->hhmrr2e = 0.0;
    force->mvh2r = 0.0;
    force->angstrom = 1.0;
    force->femtosecond = 1.0e-3;
    force->qelectron = 1.0;

    dt = 0.001;
    neighbor->skin = 2.0;