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小地雷2014

铜虫 (小有名气)

应助: 1 (幼儿园)
金币: 214.8
帖子: 51
在线: 51.9小时
虫号: 3105400
注册: 2014-04-01
专业: 能源化工

[求助] 弛豫不收敛，怎么破？已有1人参与

体系：Cr 4*4 4层，表面吸附噻吩。K值441。离子弛豫一直不能收敛，一直震荡，电子在7~8步左右会收敛。
INCAR
#surface optimization
SYSTEM = metal
ISMEAR = 2
SIGMA = 0.1
ENCUT = 400
ALGO = Fast
NSW = 150
IBRION = 1
IVDW = 11
EDIFF = 1E-5
EDIFFG = -0.01
ISPIN = 1
ISIF = 2
PREC = Normal
NGX = 74
NGY = 74
NGZ = 158
ISTART = 1
ICHARG = 1
POTIM = 0.2
LREAL = A
NELMIN = 8

OSZICAR 中部分显示
101 F= -.60470884E+03 E0= -.60470882E+03  d E =-.170491E-02
102 F= -.60470590E+03 E0= -.60470581E+03  d E =0.293676E-02
103 F= -.60470557E+03 E0= -.60470548E+03  d E =0.331231E-03
104 F= -.60470601E+03 E0= -.60470593E+03  d E =-.439881E-03
105 F= -.60470646E+03 E0= -.60470640E+03  d E =-.453998E-03
106 F= -.60470754E+03 E0= -.60470752E+03  d E =-.107767E-02
107 F= -.60471025E+03 E0= -.60471032E+03  d E =-.270847E-02
108 F= -.60471050E+03 E0= -.60471057E+03  d E =-.247827E-03
109 F= -.60470573E+03 E0= -.60470565E+03  d E =0.476885E-02
110 F= -.60471265E+03 E0= -.60471278E+03  d E =-.691888E-02
111 F= -.60471078E+03 E0= -.60471086E+03  d E =0.186972E-02
112 F= -.60471114E+03 E0= -.60471123E+03  d E =-.362052E-03
113 F= -.60471076E+03 E0= -.60471084E+03  d E =0.379512E-03
114 F= -.60470810E+03 E0= -.60470812E+03  d E =0.266007E-02
115 F= -.60470955E+03 E0= -.60470961E+03  d E =-.145222E-02
116 F= -.60470945E+03 E0= -.60470950E+03  d E =0.103609E-03
117 F= -.60471015E+03 E0= -.60471022E+03  d E =-.696478E-03
118 F= -.60470883E+03 E0= -.60470887E+03  d E =0.131277E-02
119 F= -.60470800E+03 E0= -.60470801E+03  d E =0.834203E-03
120 F= -.60470737E+03 E0= -.60470737E+03  d E =0.627399E-03
121 F= -.60470619E+03 E0= -.60470615E+03  d E =0.118357E-02
122 F= -.60470922E+03 E0= -.60470927E+03  d E =-.303718E-02
123 F= -.60471746E+03 E0= -.60471770E+03  d E =-.823804E-02
124 F= -.60470168E+03 E0= -.60470152E+03  d E =0.157874E-01
125 F= -.60471749E+03 E0= -.60471772E+03  d E =-.158136E-01
126 F= -.60471589E+03 E0= -.60471609E+03  d E =0.159902E-02
127 F= -.60471651E+03 E0= -.60471672E+03  d E =-.623376E-03
128 F= -.60471563E+03 E0= -.60471583E+03  d E =0.884483E-03
129 F= -.60471376E+03 E0= -.60471395E+03  d E =0.186989E-02
130 F= -.60471481E+03 E0= -.60471501E+03  d E =-.105259E-02
131 F= -.60471478E+03 E0= -.60471498E+03  d E =0.327267E-04
132 F= -.60471538E+03 E0= -.60471560E+03  d E =-.600669E-03
133 F= -.60471509E+03 E0= -.60471530E+03  d E =0.285937E-03
134 F= -.60471549E+03 E0= -.60471570E+03  d E =-.400458E-03
135 F= -.60471493E+03 E0= -.60471514E+03  d E =0.564949E-03
136 F= -.60471252E+03 E0= -.60471268E+03  d E =0.240756E-02
137 F= -.60471090E+03 E0= -.60471102E+03  d E =0.162186E-02
138 F= -.60471160E+03 E0= -.60471174E+03  d E =-.704277E-03
139 F= -.60471163E+03 E0= -.60471177E+03  d E =-.272576E-04
140 F= -.60471238E+03 E0= -.60471254E+03  d E =-.748447E-03
141 F= -.60471103E+03 E0= -.60471115E+03  d E =0.135402E-02
142 F= -.60471126E+03 E0= -.60471139E+03  d E =-.232450E-03
143 F= -.60471151E+03 E0= -.60471164E+03  d E =-.252002E-03
144 F= -.60471289E+03 E0= -.60471306E+03  d E =-.137713E-02
145 F= -.60471212E+03 E0= -.60471228E+03  d E =0.765375E-03
求大神帮帮忙

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