[Wien] struct file

[Ricardo Faccio]

Dear Igor
	I entered the atomic position for both components and I get a correct
strucfile that I am sending to you. The oxygen atom has a muliplicity=6,
maybe you made a mistake here.
Regards
Ricardo

-------------------------------------------------------------------------
        -----   Dr. Ricardo Faccio
         
          Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
          Facultad de Química, Universidad de la República
               Av. Gral. Flores 2124, C.C. 1157
               C.P. 11800, Montevideo, Uruguay.
          E-mail: rfaccio at fq.edu.uy
          Phone: 598 2 9241860 Int. 109
                     598 2 9290705
          Fax:    598 2 9241906
          Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
On Thu, 2008-02-07 at 16:29 +0100, Igor Djerdj wrote:
>  
> 
> 
> Dear all,
> I want to calculate the electronic structure of Nd(OH)3 and already
> experienced problems in generating the structure file. I used struct
> gen in w2web interface, giving the structural data in appropriate
> boxes. However, when I click set authomatic rmt radii, the response of
> the programme for Nd atom is 0.00. The structural data are as follows:
> s.g. 176, a= 6.418 A, c=3.743 A, gamma=120 deg, Z=2
>  
> Nd  (0.333 0.667 0.25) at 2c
> O (0.3923 0.3108 0.25) at 6h.
>  
> Moreover, the multiplicity generated by the programme for Nd site
> equals to 6 instead of 2.
> Any help is appreciated.
> Regards,
> Igor  
>  
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Title                                                       
H   LATTICE,NONEQUIV.ATOMS:  2176_P63/m                     
MODE OF CALC=RELA unit=bohr
  6.418000  6.418000  3.743000 90.000000 90.000000120.000000
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT= 8
ATOM  -1:X= 0.66666667 Y=0.33333333 Z=0.75000000
Nd         NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 60.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.39230000 Y=0.31080000 Z=0.25000000
          MULT= 6          ISPLIT= 8
ATOM   2:X= 0.60770000 Y=0.68920000 Z=0.75000000
ATOM   2:X= 0.08150000 Y=0.39230000 Z=0.75000000
ATOM   2:X= 0.91850000 Y=0.60770000 Z=0.25000000
ATOM   2:X= 0.68920000 Y=0.08150000 Z=0.25000000
ATOM   2:X= 0.31080000 Y=0.91850000 Z=0.75000000
O          NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  8.0
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