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[求助] MnO4- 氧化CNT和Graphene模擬不能得到穩(wěn)定結(jié)構(gòu)

大家好！

我根據(jù)下面兩篇文章的描述，利用VASP去做MnO4- 氧化CNT和Graphene的模擬。
1. Destructive Extraction of Phospholipids from E. Coli Membrane by Graphene Nanosheets
2. Mechanism of carbon nanotubes unzipping into graphene ribbons, http://dx.doi.org/10.1063/1.3170926

對(duì)于模擬中C、Mn和O原子，我使用的贗勢(shì)是直接從paw_pbe文件夾中C、Mn和O中的POTCAR
MnO4- 初始構(gòu)型是四面體形狀，Mn-O鍵長(zhǎng)是1.622 Angstrom。然后我將MnO4-放在graphene上，距離足夠近，初始距離嘗試過(guò)1.1-1.4 Angstrom
然后做離子的弛豫。但是結(jié)果是graphene總是把MnO4-排斥開，兩個(gè)分子之間不能成鍵，這和上兩篇文章結(jié)果不同。

我想請(qǐng)問(wèn)我的計(jì)算是否有錯(cuò)誤，贗勢(shì)選取是否合適？如果正確，那么弛豫的初始構(gòu)型是否有問(wèn)題？MnO4- 的結(jié)構(gòu)和它與graphene中最近C原子的初始距離應(yīng)該設(shè)為多少，鍵角如何？

以下是我的INCAR文件和POSCAR文件：

1. INCAR
System = Pristine Graphene
ISTART = 0
ISMEAR = 0
SIGMA = 0.1
ENCUT = 600.0
NELM = 200
ELMIN = 5
PREC = High
GGA = PE
EDIFF = 1E-06
EDIFFG = -0.01
NPAR = 8
NSW = 2000
IBRION = 2
ISIF = 2

2. POSCAR
Pure-MnO4-Product
  10.00000000000000
   1.2211000000000001 0.0000000000000000 0.0000000000000000
   0.0000000000000000 1.2689999999999999 0.0000000000000000
   0.0000000000000000 0.0000000000000000 2.0000000000000000
   C Mn O
60 1 4
Selective dynamics
Cartesian
0.0000000000000000  0.0000000000000000  0.8000000000000000  T  T  T
0.0000000000000000  0.2820000000000000  0.8000000000000000  T  T  T
0.0000000000000000  0.4230000000000000  0.8000000000000000  T  T  T
0.0000000000000000  0.7050000000000001  0.8000000000000000  T  T  T
0.0000000000000000  0.8460000000000001  0.8000000000000000  T  T  T
0.0000000000000000  1.1280001000000002  0.8000000000000000  T  T  T
0.2442000000000000  0.0000000000000000  0.8000000000000000  T  T  T
0.1221000000000000  0.0705000000000000  0.8000000000000000  T  T  T
0.2442000000000000  0.2820000000000000  0.8000000000000000  T  T  T
0.1221000000000000  0.2115000000000000  0.8000000000000000  T  T  T
0.2442000000000000  0.4230000000000000  0.8000000000000000  T  T  T
0.1221000000000000  0.4935000000000000  0.8000000000000000  T  T  T
0.2442000000000000  0.7050000000000001  0.8000000000000000  T  T  T
0.1221000000000000  0.6345000000000001  0.8000000000000000  T  T  T
0.2442000000000000  0.8460000000000001  0.8000000000000000  T  T  T
0.1221000000000000  0.9165000000000000  0.8000000000000000  T  T  T
0.2442000000000000  1.1280001000000002  0.8000000000000000  T  T  T
0.1221000000000000  1.0574999999999999  0.8000000000000000  T  T  T
0.4884000000000001  0.0000000000000000  0.8000000000000000  T  T  T
0.3663000000000000  0.0705000000000000  0.8000000000000000  T  T  T
0.4884000000000001  0.2820000000000000  0.8000000000000000  T  T  T
0.3663000000000000  0.2115000000000000  0.8000000000000000  T  T  T
0.4884000000000001  0.4230000000000000  0.8000000000000000  T  T  T
0.3663000000000000  0.4935000000000000  0.8000000000000000  T  T  T
0.4884000000000001  0.7050000000000001  0.8000000000000000  T  T  T
0.3663000000000000  0.6345000000000001  0.8000000000000000  T  T  T
0.4884000000000001  0.8460000000000001  0.8000000000000000  T  T  T
0.3663000000000000  0.9165000000000000  0.8000000000000000  T  T  T
0.4884000000000001  1.1280001000000002  0.8000000000000000  T  T  T
0.3663000000000000  1.0574999999999999  0.8000000000000000  T  T  T
0.7326000000000000  0.0000000000000000  0.8000000000000000  T  T  T
0.6105000000000000  0.0705000000000000  0.8000000000000000  T  T  T
0.7326000000000000  0.2820000000000000  0.8000000000000000  T  T  T
0.6105000000000000  0.2115000000000000  0.8000000000000000  T  T  T
0.7326000000000000  0.4230000000000000  0.8000000000000000  T  T  T
0.6105000000000000  0.4935000000000000  0.8000000000000000  T  T  T
0.7326000000000000  0.7050000000000001  0.8000000000000000  T  T  T
0.6105000000000000  0.6345000000000001  0.8000000000000000  T  T  T
0.7326000000000000  0.8460000000000001  0.8000000000000000  T  T  T
0.6105000000000000  0.9165000000000000  0.8000000000000000  T  T  T
0.7326000000000000  1.1280001000000002  0.8000000000000000  T  T  T
0.6105000000000000  1.0574999999999999  0.8000000000000000  T  T  T
0.9769000000000001  0.0000000000000000  0.8000000000000000  T  T  T
0.8548000000000000  0.0705000000000000  0.8000000000000000  T  T  T
0.9769000000000001  0.2820000000000000  0.8000000000000000  T  T  T
0.8548000000000000  0.2115000000000000  0.8000000000000000  T  T  T
0.9769000000000001  0.4230000000000000  0.8000000000000000  T  T  T
0.8548000000000000  0.4935000000000000  0.8000000000000000  T  T  T
0.9769000000000001  0.7050000000000001  0.8000000000000000  T  T  T
0.8548000000000000  0.6345000000000001  0.8000000000000000  T  T  T
0.9769000000000001  0.8460000000000001  0.8000000000000000  T  T  T
0.8548000000000000  0.9165000000000000  0.8000000000000000  T  T  T
0.9769000000000001  1.1280001000000002  0.8000000000000000  T  T  T
0.8548000000000000  1.0574999999999999  0.8000000000000000  T  T  T
1.0990000000000000  0.0705000000000000  0.8000000000000000  T  T  T
1.0990000000000000  0.2115000000000000  0.8000000000000000  T  T  T
1.0990000000000000  0.4935000000000000  0.8000000000000000  T  T  T
1.0990000000000000  0.6345000000000001  0.8000000000000000  T  T  T
1.0990000000000000  0.9165000000000000  0.8000000000000000  T  T  T
1.0990000000000000  1.0574999999999999  0.8000000000000000  T  T  T
0.6105000000000000  0.5639999999999999  1.0136000000000000  T  T  T
0.6105000000000000  0.4316000000000000  0.9199999999999999  T  T  T
0.6105000000000000  0.6964000000000001  0.9199999999999999  T  T  T
0.7429000000000001  0.5639999999999999  1.1073000000000002  T  T  T
0.4781000000000000  0.5639999999999999  1.1073000000000002  T  T  T

如果您對(duì)我的計(jì)算有任何想法或建議，我都將非常感激！

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