sir, 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)
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 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???) thank you > Date: Wed, 18 Sep 2013 12:54:41 +0200 > From: elias.assm...@gmail.com > To: wien@zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] to change an atom in the unit cell > > On 09/18/2013 11:44 AM, AJAY SINGH VERMA wrote: > > 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) > > That should work, but the ‘struct’ is a fixed-format file, so you have > to be really careful not to mess it up (try “overwrite” mode in your > favorite editor). > > HTH, > > Elias > > > > cugas2 > > B LATTICE,NONEQUIV.ATOMS: 3122_I-42d > > MODE OF CALC=RELA unit=ang > > 10.027836 10.027836 19.840242 90.000000 90.000000 90.000000 > > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 > > MULT= 2 ISPLIT= 8 > > ATOM -1:X= 0.00000000 Y=0.50000000 Z=0.25000000 > > Cu NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 29.0 > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > > 0.0000000 1.0000000 0.0000000 > > 0.0000000 0.0000000 1.0000000 > > ATOM 2: X=0.00000000 Y=0.00000000 Z=0.50000000 > > MULT= 2 ISPLIT= 8 > > ATOM 2:X= 0.00000000 Y=0.50000000 Z=0.75000000 > > Ga NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0 > > LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 > > 0.0000000 0.0000000 0.0000000 > > 0.0000000 0.0000000 0.0000000 > > ATOM 3: X=0.25540025 Y=0.25000000 Z=0.12500000 > > MULT= 4 ISPLIT= 8 > > ATOM 3:X= 0.25000000 Y=0.74459975 Z=0.87500000 > > ATOM 3:X= 0.74459975 Y=0.75000000 Z=0.12500000 > > ATOM 3:X= 0.75000000 Y=0.25540025 Z=0.87500000 > > S NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 16.0 > > LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 > > 0.0000000 0.0000000 0.0000000 > > 0.0000000 0.0000000 0.0000000 > > 0 NUMBER OF SYMMETRY OPERATIONS > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
