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rainxin2008

新虫 (小有名气)

应助: 2 (幼儿园)
金币: 1718.2
散金: 120
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虫号: 1619644
注册: 2012-02-15
专业: 金属功能材料

[求助] 结构优化完结果老出现ZBRENT: fatal error in bracketing

我用VASP优化完，查看结果时老出现 ZBRENT: fatal error in bracketing。please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue。刚开始INCAR中的EDIFF=1e-4，不收敛，后来改成1e-5，结果还是出现上面那句话。谁能帮我分析下原因。
INCAR文件如下：
SYSTEM =  Azoc MD

   PREC = Medium
   EDIFF = 1e-5
   EDIFFG  = -3e-2
   IALGO = 48
   NPAR =  4
   LPLANE = .TRUE.

   ENCUT = 400
   NELMIN  = 3
   LREAL = On
   ROPT = 1E-3 1E-3  1E-3  1E-3
   ISYM = 0
   NWRITE  = 1

  SPIN POLARIZATION SPECIFICATION
   ISPIN = 1

IONIC RELAXATION
   NSW    = 200
   NBLOCK  = 1
   IBRION  = 2
   ISIF = 0
   POTIM = 0.4
   LWAVE = .F.
   LCHARG  = .F.

  ELECTRON OCCUPATION
   ISMEAR = 2

  DOS Stuff
   SIGMA = 0.1    check T*S to make sure
KPOINTS：3x3x1
POTCAR和POSCAR应该没问题的

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1楼2012-08-10 21:11:08

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rainxin2008

新虫 (小有名气)

应助: 2 (幼儿园)
金币: 1718.2
散金: 120
帖子: 265
在线: 163.3小时
虫号: 1619644
注册: 2012-02-15
专业: 金属功能材料

还有，我的POSCAR也贴下来

CIF file
1.0
      9.9898004532       0.0000000000       0.0000000000
      4.9949002266       8.6514209712       0.0000000000
      0.0000000000       0.0000000000       22.0638008118
Au C H S
48 1 4 1
Direct
0             0             0.028689999    F F F
0.166669995    0.166669995    0.028689999    F F F
0.333330005    0.333330005    0.028689999    F F F
0.5          0             0.028689999    F F F
0.666670024    0.166669995    0.028689999    F F F
0.833329976    0.333330005    0.028689999    F F F
0             0.5          0.028689999    F F F
0.166669995    0.666670024    0.028689999    F F F
0.333330005    0.833329976    0.028689999    F F F
0.5          0.5          0.028689999    F F F
0.666670024    0.666670024    0.028689999    F F F
0.833329976    0.833329976    0.028689999    F F F
0.166669995    0             0.135409996    T T T
0.333330005    0.166669995    0.135409996    T T T
0             0.333330005    0.135409996    T T T
0.666670024    0             0.135409996    T T T
0.833329976    0.166669995    0.135409996    T T T
0.5          0.333330005    0.135409996    T T T
0.166669995    0.5          0.135409996    T T T
0.333330005    0.666670024    0.135409996    T T T
0             0.833329976    0.135409996    T T T
0.666670024    0.5          0.135409996    T T T
0.833329976    0.666670024    0.135409996    T T T
0.5          0.833329976    0.135409996    T T T
0.333330005    0             0.242119998    T T T
0             0.166669995    0.242119998    T T T
0.166669995    0.333330005    0.242119998    T T T
0.833329976    0             0.242119998    T T T
0.5          0.166669995    0.242119998    T T T
0.666670024    0.333330005    0.242119998    T T T
0.333330005    0.5          0.242119998    T T T
0             0.666670024    0.242119998    T T T
0.166669995    0.833329976    0.242119998    T T T
0.833329976    0.5          0.242119998    T T T
0.5          0.666670024    0.242119998    T T T
0.666670024    0.833329976    0.242119998    T T T
0             0             0.348839998    T T T
0.166669995    0.166669995    0.348839998    T T T
0.333330005    0.333330005    0.348839998    T T T
0.5          0             0.348839998    T T T
0.666670024    0.166669995    0.348839998    T T T
0.833329976    0.333330005    0.348839998    T T T
0             0.5          0.348839998    T T T
0.166669995    0.666670024    0.348839998    T T T
0.333330005    0.833329976    0.348839998    T T T
0.5          0.5          0.348839998    T T T
0.666670024    0.666670024    0.348839998    T T T
0.833329976    0.833329976    0.348839998    T T T
0.303519994    0.59246999    0.494740009    T T T
0.220149994    0.659539998    0.456409991    T T T
0.550610006    0.570360005    0.509270012    T T T
0.277330011    0.500820041    0.512490034    T T T
0.289310008    0.675300002    0.532989979    T T T
0.5          0.5          0.466679999    T T T