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<body class='hmmessage'><div dir='ltr'>respected users ,<br>i want to create vacancies and the replace an atom with the some other atom in the unit cell in chalcopyrite unit cell..although i had created the vacancies, but i am not able to replace an atom with the some other atom, (below is the .struct file), for creating the 2 vacancies i replaced MULT= 2 by MULT= 1 and removed the 7th line (ATOM -1:X= 0.00000000 Y=0.50000000 Z=0.25000000) used the xcrysden for visualization. Plz help<br>I want to reproduce the calculation in paper<br>First-principles studies on the electronic and optical properties of CuAlSe2 and CuAl5Se8, Journal of Physics and Chemistry of Solids 73 (2012) 617–621.<br><br><br><br><br>cugas2 <br>B LATTICE,NONEQUIV.ATOMS: 3122_I-42d <br>MODE OF CALC=RELA unit=ang <br> 10.027836 10.027836 19.840242 90.000000 90.000000 90.000000<br>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 2 ISPLIT= 8<br>ATOM -1:X= 0.00000000 Y=0.50000000 Z=0.25000000<br>Cu NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 29.0<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM 2: X=0.00000000 Y=0.00000000 Z=0.50000000<br> MULT= 2 ISPLIT= 8<br>ATOM 2:X= 0.00000000 Y=0.50000000 Z=0.75000000<br>Ga NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 3: X=0.25540025 Y=0.25000000 Z=0.12500000<br> MULT= 4 ISPLIT= 8<br>ATOM 3:X= 0.25000000 Y=0.74459975 Z=0.87500000<br>ATOM 3:X= 0.74459975 Y=0.75000000 Z=0.12500000<br>ATOM 3:X= 0.75000000 Y=0.25540025 Z=0.87500000<br>S NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 16.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0 NUMBER OF SYMMETRY OPERATIONS<br><br>Thanks <br> </div></body>
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