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金币: 273
帖子: 22
在线: 92.1小时
虫号: 1264612
注册: 2011-04-13
性别: GG
专业: 原子和分子物理

[交流] siesta 一个困惑我好久的问题

大家好，小弟在用siesta计算时出现：stackdump的报错，是不是内存不够，大家指点一下。。。这是输入文件：SystemName       Li in  single-wall Nanotube
SystemLabel          LiC
NumberOfAtoms    113
NumberOfSpecies    2
%block ChemicalSpeciesLabel
1 6 C
2 3 Li
%endblock ChemicalSpeciesLabel
PAO.EnergyShift    50 meV

PAO.BasisSize DZP
#MD.TypeOfRun       cg
#MD.VariableCell    T
#MD.NumCGsteps       200
#MD.MaxCGDispl       0.1  Ang
#MD.MaxForceTol       0.04 eV/Ang

AtomicCoordinatesFormat  Ang

#AtomicCoorFormatOut  Fractional

LatticeConstant    1.0 Ang

%block LatticeVectors
10.0739  -5.81615  0.000
0.000    11.6323  0.000
0.000    0.000  11.2709
%endblock LatticeVectors

MeshCutoff       200.0 Ry
kgrid_cutoff       7. Ang

MaxSCFIterations 100
DM.MixingWeight 0.02
DM.NumberPulay    5
DM.Tolerance    1.0d-4
DM.UseSaveDM    F
%block AtomicCoordinatesAndAtomicSpecies
8.919 4.354 1.113  1
7.555 6.198 0.308  1
8.224 5.555 1.381  1
7.908 5.895 2.723  1
9.144 3.454 2.186  1
9.057 3.910 3.528  1
9.179 2.990 4.601  1
9.144 3.454 5.943  1
3.591 6.790 1.113  1
6.327 6.845 0.576  1
5.878 6.964 1.918  1
6.760 6.675 2.991  1
6.327 6.845 4.333  1
8.500 5.181 3.796  1
8.224 5.555 5.138  1
8.733 4.779 6.211  1
8.500 5.181 7.553  1
9.179 2.990 8.358  1
1.747 5.426 0.308  1
2.390 6.095 1.381  1
2.050 5.779 2.723  1
4.491 7.015 2.186  1
4.035 6.928 3.528  1
4.955 7.050 4.601  1
4.491 7.015 5.943  1
7.171 6.459 5.406  1
6.760 6.675 6.748  1
7.555 6.198 7.822  1
7.171 6.459 9.163  1
8.919 4.354 8.627  1
8.733 4.779 9.968  1
9.057 3.910  11.042  1
1.155 1.463 1.113  1
1.100 4.198 0.576  1
0.981 3.750 1.918  1
1.270 4.631 2.991  1
1.100 4.198 4.333  1
2.764 6.371 3.796  1
2.390 6.095 5.138  1
3.166 6.604 6.211  1
2.764 6.371 7.553  1
5.419 7.033 7.016  1
4.955 7.050 8.358  1
5.878 6.964 9.432  1
5.419 7.033  10.773  1
7.908 5.895  10.237  1
2.519  -0.381 0.308  1
1.850 0.261 1.381  1
2.166  -0.079 2.723  1
0.930 2.363 2.186  1
1.017 1.906 3.528  1
0.895 2.826 4.601  1
0.930 2.363 5.943  1
1.486 5.042 5.406  1
1.270 4.631 6.748  1
1.747 5.426 7.822  1
1.486 5.042 9.163  1
3.591 6.790 8.627  1
3.166 6.604 9.968  1
4.035 6.928  11.042  1
6.483  -0.974 1.113  1
3.747  -1.028 0.576  1
4.195  -1.148 1.918  1
3.314  -0.859 2.991  1
3.747  -1.028 4.333  1
1.574 0.635 3.796  1
1.850 0.261 5.138  1
1.341 1.037 6.211  1
1.574 0.635 7.553  1
0.912 3.290 7.016  1
0.895 2.826 8.358  1
0.981 3.750 9.432  1
0.912 3.290  10.773  1
2.050 5.779  10.237  1
8.326 0.390 0.308  1
7.684  -0.279 1.381  1
8.024 0.037 2.723  1
5.582  -1.199 2.186  1
6.039  -1.112 3.528  1
5.119  -1.234 4.601  1
5.582  -1.199 5.943  1
2.903  -0.643 5.406  1
3.314  -0.859 6.748  1
2.519  -0.381 7.822  1
2.903  -0.643 9.163  1
1.155 1.463 8.627  1
1.341 1.037 9.968  1
1.017 1.906  11.042  1
8.973 1.618 0.576  1
9.093 2.067 1.918  1
8.804 1.185 2.991  1
8.973 1.618 4.333  1
7.310  -0.555 3.796  1
7.684  -0.279 5.138  1
6.908  -0.788 6.211  1
7.310  -0.555 7.553  1
4.655  -1.217 7.016  1
5.119  -1.234 8.358  1
4.195  -1.148 9.432  1
4.655  -1.217  10.773  1
2.166  -0.079  10.237  1
8.588 0.774 5.406  1
8.804 1.185 6.748  1
8.326 0.390 7.822  1
8.588 0.774 9.163  1
6.483  -0.974 8.627  1
6.908  -0.788 9.968  1
6.039  -1.112  11.042  1
9.162 2.526 7.016  1
9.093 2.067 9.432  1
9.162 2.526  10.773  1
8.024 0.037  10.237  1
8.395 0.970 5.635  1
8.399  -2.908 5.635  2
%endblock AtomicCoordinatesAndAtomicSpecies

大家看一下，谢谢了

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