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<span class="x_elementToProof" style="font-size:12pt;margin:0px;background-color:rgb(255, 255, 255)">Dear all,</span></div>
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I want to do phonon calculation to check the dynamical stability of my system. To start the calculation, at first, I have optimized the geometry (in conventional cell). To make a primitive cell of my structure, I used VESTA as an interface to convert my wien2k
structure file to POSCAR (VASP) format. This POSCAR file I have used in phonopy to generate primitive cell of my structure. Now I am not able to find any way to convert back this primitive POSCAR file in wien2k format to generate supercell of my structure.
Now I have the following querries:</div>
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(a) Can I generate primitive cell of my structure directly without going through the above mentioned procedure.</div>
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(b) How should I decide q-path (in phonon dispersion spectrum) of my system?</div>
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Based on my literature search, to do phonons, I need supercells (generated through primitive cell) of my system. Am I following right procedure or Is there any other way to do phonons in wien2k?</div>
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<span class="x_elementToProof" style="font-size:12pt;margin:0px;background-color:rgb(255, 255, 255)">Thanks & regards</span><br>
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