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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » VASP 中离子的能量如何计算
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jpchou

专家顾问 (著名写手)
??~???X?????????

???
1. ???? vasp user guide ????????y?????r
    vasp ??????????????????к???y
    "If NELECT differs from the default,
     an additional neutralizing background charge is applied by VASP"

2. ????y??K?? (bulk), ?t???????????}....

3. ????y?????????? molecule and surface
    ?t?????????????]?????x??, ?@???????????????????????
    "Total energies from charged slab calculations are hence useless,
     and can not be used to determine relative energies"

?????????????????W????
??????f~?????????
       Eads = E(??-2???????-E[Fe??001] -  E[CO3 (2-)]
???? Eads = E(??-2???????-E[Fe??001]-   E[SO4 (2-)]
?????? E[CO3 (2-)] & E[SO4 (2-)] ????o???
???????? unit cell ????@????????????????????
......................................

??????N?k??......................
?????~??S??????????N???????
?????????????????????@??N~???????N??
Eads = E(something adsorb on surface) - E(something far from surface)
?????~??????????????????????
??r??????????
??????????????????~?c???????h?x?????????
???????????~?@??????? unit cell size ?????
??????????????????????? unit cell ???????
??????@?? "??S" ????????????Y??
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11楼2014-02-15 20:48:58
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lyxc43

金虫 (正式写手)
引用回帖:
11楼: Originally posted by jpchou at 2014-02-15 20:48:58
嗯~感覺相當的棘手呢

因為
1. 根據 vasp user guide 當你改變系統電子數時
    vasp 會加入電荷到背景內以中和系統
    "If NELECT differs from the default,
     an additional neutralizing backg ...

太感谢了
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做好自己就是了。
12楼2014-02-16 09:41:43
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努力吧！朋友

新虫 (初入文坛)
请问楼主算SO 4（2-）的时候参数怎么设置的啊，怎么才能准确的让他们带上两个单位负电荷，设置NELECT 吗？详细怎么设置的呢？

发自小木虫Android客户端
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13楼2019-01-21 20:28:23
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