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甲斐之虎

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[求助] 请教各位前辈,吸附高度符合文献,吸附基底的变形量远小于文献?

最近在做石墨烯吸附碱金属,吸附高度和文献高度相符,但是石墨烯的变形量却远远小于文献,请问这是什么原因造成的呢?请各位前辈不吝赐教

[ 来自小组 石墨烯 ]
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别人笑我太疯颠,我笑他人看不穿。不见五陵豪杰墓,无花无酒锄作田。
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甲斐之虎

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???????:
4?: Originally posted by jpchou at 2013-11-02 23:59:30
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别人笑我太疯颠,我笑他人看不穿。不见五陵豪杰墓,无花无酒锄作田。
7楼2013-11-03 10:17:18
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jpchou

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【答案】应助回帖

★ ★ ★ ★ ★ ★
感谢参与,应助指数 +1
甲斐之虎: 金币+5, ★★★很有帮助 2013-11-02 20:02:31
liliangfang: 金币+1, 谢谢交流 2013-11-03 10:19:38
1. Pseudopotential inconsistent
2. ENCUT not enough
2楼2013-11-02 17:32:22
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甲斐之虎

银虫 (正式写手)

???????:
2?: Originally posted by jpchou at 2013-11-02 17:32:22
1. Pseudopotential inconsistent
2. ENCUT not enough

???????????????????????????x????????
1.???Pseudopotential???x?????īI???x??????Pseudopotential???????????Pseudopotential???N????N?ǘ??Pseudopotential????N???d???????о?B??????Pseudopotential?J??d??????r?????????????C??????Pseudopotential??????????????????NPseudopotential??M??????C???l?F?Y?????]??????????
2.ENCUT not enough??????īI?o??ENCUT?_?????X??С??????C????Y??INCAR?В??ú???????ENCUT??????????ENCUT??????????????????ENCUT????????????????????Y????????????????????????]?У?????
别人笑我太疯颠,我笑他人看不穿。不见五陵豪杰墓,无花无酒锄作田。
3楼2013-11-02 20:02:19
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jpchou

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???????:
3?: Originally posted by ?????? at 2013-11-02 20:02:19
???????????????????????????x????????
1.???Pseudopotential???x?????īI???x??????Pseudopotential???????????Pseudopotential???N????N?ǘ??Pseudopotential????N???d???????о?B????? ...

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?īI????????
"?????????" ~ ????? ????N??
???????????ī????????λ?? (atop, bridge, hollow)??
?īI???????????????λ????
4楼2013-11-02 23:59:30
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