I'm a beginner in siesta code. I'm trying to simulate zigzag Zno structure using siesta. After optimization I found that Zn atoms form an unwanted bond which I think could be reason for incorrect bandstructure. Could you please help me with this. I'm attaching my input file and the optimized structure generated by siesta.
I have zero experience in SIESTA but most likely it's an artifact coming from the visualization software, which draws bonds if two atoms are within certain distance. In most QM codes there's is no bonds information in the output file, since there are no bonds in QM.
I have zero experience in SIESTA but most likely it's an artifact coming from the visualization software, which draws bonds if two atoms are within certain distance. In most QM codes there's is no bonds information in the output file, since there are no bonds in QM.
I suggest converting your output file into an extension which compatible with Gaussview, or take the Cartision coordinates of the optimized geometry and visualise them with Gaussview.
Note that in this case, using the keyword "geom=connectivity" is important as well as assigning bonds at the end of gaussview/gaussian file.
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