[Wien] to change an atom in the unit cell

[AJAY SINGH VERMA]

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.assmann at gmail.com
> To: wien at 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
> 
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