Dear Wien2k users, I am trying to work on volume optimization of a doped material, CdSiAsBi. The base material was CdSiAs2 and then it was doped with a bismuth atom (in a 1x1x1 supercell). The structure thus changes from tetragonal body centred (CdSiAs2) to orthorhombic body centred (CdSiAsBi). I tried doing the volume optimization with constant a:b:c ratio (option 1) and it took a pretty large volume percent variation to obtain an energy minimum in the energy vs. volume plot. As can be seen from the ps file and optimize.job, I had to vary the volume upto 32% to obtain a decent curve. Somehow this much of volume variation does not look okay to me. Can I proceed with this or is there a problem with it? Is this much of volume variation okay? I have attached the structure files, optimize.job and energy vs. vol plots for reference.
regards, Ushma Ahuja Faculty of Engineering M. L. Sukhadia University Udaipur, India
CdSiAs2.struct
Description: Binary data
CdSiAsBi.struct
Description: Binary data
energy _vs_vol.ps
Description: PostScript document
optimize.job
Description: Binary data
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