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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 » Siesta&Smeagol&Atk » 【求助】relax
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xli6

新虫 (初入文坛)

[交流] 【求助】relax

Hi,
I am the new guy for siesta, my current problem is how can I relax my model to get my bond length or structure? Hopefully, some one can help me or give some hint about command I need to use in siesta input file.Thanks a lot!Sample Text
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1楼 2010-01-22 06:14:55
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xhsh

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zxzj05(金币+1):给个红包，谢谢回帖交流 1-23 14:45
MD.TypeOfRun         cg
MD.NumCGsteps        80
MD.MaxCGDispl         0.1  Ang
MD.MaxForceTol        0.04 eV/Ang

You'd better carefully read the manual.  This is the best way to learn siesta.
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2楼2010-01-22 08:21:26
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xli6

新虫 (初入文坛)
引用回帖:
Originally posted by xhsh at 2010-1-22 08:21:
MD.TypeOfRun         cg
MD.NumCGsteps        80
MD.MaxCGDispl         0.1  Ang
MD.MaxForceTol        0.04 eV/Ang

You'd better carefully read the manual.  This is the best way to learn siesta.

Thank you very much! I will read and try.
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3楼2010-01-22 08:27:11
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xli6

新虫 (初入文坛)
why I use this kind of command, it does not work? it look no calculation and I only have one unit cell(4 atoms). do I need any other options? ElectronicTemperature? usually what is the most important option for optimization? sorry because I can not read the manual at one time, so I ask too much!
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4楼2010-01-22 11:11:42
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xhsh

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You may post your input file here and let me check.
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5楼2010-01-22 16:43:24
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fanchen021

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There are some examples for geometry optimization in SIESTA
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6楼2010-01-22 17:56:27
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xli6

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two more questions, I appreciate someone who can help me.  
1, In siesta, is boundary condition always assumed periodic?
2, when I am doing optimisation for my structure, do I need to care how much atoms I have since everything is periodic? Is there any difference between my model is one unit cell(4 atoms) or a couple of unit cells? Below are some options I used for optimisation, but it looks the whole structure is totally changed. I do not know why. Thanks a lot!
MD.TypeOfRun    CG
MD.NumCGsteps   500
MD.MaxCGDispl   0.2 Bohr
MD.MaxForceTol  0.04 eV/Ang
SolutionMethod  Diagon
MeshCutoff      200 Ry
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7楼2010-01-23 07:10:35
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xhsh

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小木虫(金币+0.5):给个红包，谢谢回帖交流
zxzj05(金币+1):给个红包，谢谢回帖交流 1-23 14:46
引用回帖:
Originally posted by xli6 at 2010-1-23 07:10:
two more questions, I appreciate someone who can help me.  
1, In siesta, is boundary condition always assumed periodic?
2, when I am doing optimisation for my structure, do I need to care how mu ...

1.  yes.

2. check your LatticeConstat and LatticeVectors.
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8楼2010-01-23 08:31:05
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