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【求助】relax
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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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xhsh
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2楼2010-01-22 08:21:26
3楼2010-01-22 08:27:11
| 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! |
4楼2010-01-22 11:11:42
xhsh
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5楼2010-01-22 16:43:24
fanchen021
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6楼2010-01-22 17:56:27
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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 |
7楼2010-01-23 07:10:35
xhsh
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8楼2010-01-23 08:31:05
