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<body class='hmmessage'><div dir='ltr'>sir,<br>thank u for the reply, sir i had asked 1 more question to replace one of the Cu atom to Ga(in the similar way as given in the research article, 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>As u can see that in .struct file we have only one Cu atom left and if i change this, whole of the unit cell will contain no Cu atom..then hw can i do the replacement given in the research article<br>If you have time please hv a look on the .struct file in xcrysden in which the single alone Cu atom in the middle hv to replace by Ga ((but how???)<br><br>thank you<br><br><br>> Date: Wed, 18 Sep 2013 12:54:41 +0200<br>> From: elias.assmann@gmail.com<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] to change an atom in the unit cell<br>> <br>> On 09/18/2013 11:44 AM, AJAY SINGH VERMA wrote:<br>> > atom, (below is the .struct file), for creating the 2 vacancies i<br>> > replaced MULT= 2 by MULT= 1 and removed the 7th line (ATOM -1:X=<br>> > 0.00000000 Y=0.50000000 Z=0.25000000)<br>> <br>> That should work, but the ‘struct’ is a fixed-format file, so you have <br>> to be really careful not to mess it up (try “overwrite” mode in your <br>> favorite editor).<br>> <br>> HTH,<br>> <br>> 	Elias<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>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br> </div></body>
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