<DIV>Thank you for the reply Stefaan. I have generated error by trying other methods of introducing defects into the material. I have not made an attempt at changing the supercell file as of yet, but I realized that it is where I should be looking. So I guess my question to you and the group is two fold. What is the supercell called? And what is it's format, so that I am aware of what I am deleting to introduce the defects to the material? </DIV>
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<DIV>Thank You for your help, it is truly appreciated.</DIV>
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<DIV>How do you manipulate the supercell-struct file to<BR>> introduct defects in structure?<BR>><BR>> The main thrust of this inquiry is how do I introduce<BR>> defects in a structure without generating error<BR>> messages during the initialization process or other<BR>> stages of the calculation. Currently I am at loss.<BR><BR>That is hard to answer in general, without knowing what your errors are.<BR>There is not really something special you have to do. Once you have your<BR>pure, defect-free supercell, simply delete some atoms (for vacancies) or<BR>replace them by another atom (for impurities), or put new atoms at<BR>previously free space (for interstitials). Take care of proper Rmt and R0<BR>for the newly introduced atoms. nn and sgroup will change your case.struct<BR>to the new symmetry, if needed (this produces a lot of warnings, which are<BR>*no* errors, however).<BR><BR>What goes wrong in your case ?<BR><BR>Stefaan<BR><BR><BR></DIV><p><hr SIZE=1>
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