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[求助]
为什么MS构建石墨烯的步骤不同会导致POSCAR文件里原子位置不同，而VESTA显示构型相同
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在MS使用石墨构建单层石墨烯，在删除一层原子后 先cleave surface（添加15埃真空层），再supercell4x4x1，得到的POSCAR： Graphene 1.0 9.8400001526 0.0000000000 0.0000000000 -4.9200000763 8.5216901054 0.0000000000 0.0000000000 0.0000000000 15.0000000000 C 32 Cartesian 0.000000000 0.000000000 0.000000000 1.229999836 0.710002325 0.000000000 2.459999745 0.000000000 0.000000000 3.689999581 0.710002325 0.000000000 4.919999490 0.000000000 0.000000000 6.149999326 0.710002325 0.000000000 7.379998941 0.000000000 0.000000000 8.609998191 0.710002325 0.000000000 8.610000060 2.130007165 0.000000000 0.000000000 2.841009418 0.000000000 1.229999799 2.130007165 0.000000000 2.459999598 2.841009418 0.000000000 3.689999397 2.130007165 0.000000000 4.919999636 2.841009418 0.000000000 6.149999436 2.130007165 0.000000000 7.379999088 2.841009418 0.000000000 -2.459999693 4.261014194 0.000000000 -1.229999872 4.971016709 0.000000000 0.000000000 4.261014194 0.000000000 1.229999726 4.971016709 0.000000000 2.459999745 4.261014194 0.000000000 3.689999471 4.971016709 0.000000000 4.919999197 4.261014194 0.000000000 6.149998922 4.971016709 0.000000000 6.150000682 6.391020724 0.000000000 -2.459999745 7.101023239 0.000000000 -1.229999726 6.391020724 0.000000000 0.000000000 7.101023239 0.000000000 1.230000019 6.391020724 0.000000000 2.459999745 7.101023239 0.000000000 3.689999471 6.391020724 0.000000000 4.919999197 7.101023239 0.000000000 先surpercell4x4x1,再cleave surface（添加15埃真空层），得到的POSCAR： Graphene 1.0 9.8400001526 0.0000000000 0.0000000000 -4.9200000763 8.5216901054 0.0000000000 0.0000000000 0.0000000000 15.0000000000 C 32 Cartesian 0.000000000 0.000000000 0.000000000 1.229999836 0.710002325 0.000000000 8.610000060 2.130007165 0.000000000 0.000000000 2.841009418 0.000000000 -2.459999693 4.261014194 0.000000000 -1.229999872 4.971016709 0.000000000 6.150000682 6.391020724 0.000000000 -2.459999745 7.101023239 0.000000000 2.459999745 0.000000000 0.000000000 3.689999581 0.710002325 0.000000000 1.229999799 2.130007165 0.000000000 2.459999598 2.841009418 0.000000000 0.000000000 4.261014194 0.000000000 1.229999726 4.971016709 0.000000000 -1.229999726 6.391020724 0.000000000 0.000000000 7.101023239 0.000000000 4.919999490 0.000000000 0.000000000 6.149999326 0.710002325 0.000000000 3.689999397 2.130007165 0.000000000 4.919999636 2.841009418 0.000000000 2.459999745 4.261014194 0.000000000 3.689999471 4.971016709 0.000000000 1.230000019 6.391020724 0.000000000 2.459999745 7.101023239 0.000000000 7.379998941 0.000000000 0.000000000 8.609998191 0.710002325 0.000000000 6.149999436 2.130007165 0.000000000 7.379999088 2.841009418 0.000000000 4.919999197 4.261014194 0.000000000 6.149998922 4.971016709 0.000000000 3.689999471 6.391020724 0.000000000 4.919999197 7.101023239 0.000000000 |
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2楼2022-10-21 19:30:28