[Wien] Error in dstart

[Peter Blaha]

Your RMT values are far too small. This is a completely wrong structure.

a) It is not Mo2C, but your stoichiometry is 3:1 !!!!!

b) Mo-Mo distances should be such that RMTs of at least 1.6-2.0 are 
possible.

On 09/01/2016 07:54 AM, Shakeel Khandy wrote:
> Dear Sir, The structure File of Mo2C is mentioned below
>
> Title
>
> H   LATTICE,NONEQUIV.ATOMS:  2
> 194_P63/mmc
> MODE OF CALC=RELA
> unit=ang
>   5.692500  5.692500  8.960102 90.000000
> 90.000000120.000000
> ATOM  -1: X=0.30000000 Y=0.60000000 Z=0.25000000
>           MULT= 6          ISPLIT= 8
>       -1: X=0.70000000 Y=0.40000000 Z=0.75000000
>       -1: X=0.70000000 Y=0.30000000 Z=0.75000000
>       -1: X=0.30000000 Y=0.70000000 Z=0.25000000
>       -1: X=0.60000000 Y=0.30000000 Z=0.75000000
>       -1: X=0.40000000 Y=0.70000000 Z=0.25000000
> Mo1        NPT=  781  R0=0.00001000 RMT=    0.2500   Z:
> 42.0
> LOCAL ROT MATRIX:   -0.0000000 0.8660254 0.5000000
>                      0.0000000-0.5000000 0.8660254
>                      1.0000000 0.0000000 0.0000000
> ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.50000000
>           MULT= 2          ISPLIT= 4
>       -2: X=0.00000000 Y=0.00000000 Z=0.00000000
> C 1        NPT=  781  R0=0.00010000 RMT=    1.0000   Z:
> 6.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   24      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>        1
> -1 1 0 0.00000000
> -1 0 0-0.00000000
>  0 0 1 0.00000000
>        2
> -1 0 0 0.00000000
>  0-1 0-0.00000000
>  0 0-1 0.00000000
>        3
> -1 1 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        4
>  0-1 0 0.00000000
> -1 0 0-0.00000000
>  0 0 1 0.00000000
>        5
>  0 1 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>        6
>  0-1 0 0.00000000
>  1-1 0-0.00000000
>  0 0 1 0.00000000
>        7
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>        8
>  1-1 0 0.00000000
>  0-1 0-0.00000000
>  0 0-1 0.00000000
>        9
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>       10
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>       11
>  1 0 0 0.00000000
>  1-1 0-0.00000000
>  0 0 1 0.00000000
>       12
>  0 1 0 0.00000000
> -1 1 0 0.00000000
>  0 0 1 0.50000000
>       13
>  0-1 0 0.00000000
>  1-1 0-0.00000000
>  0 0-1 0.50000000
>       14
> -1 1 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.50000000
>       15
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0 1 0.50000000
>       16
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.50000000
>       17
>  0-1 0 0.00000000
> -1 0 0-0.00000000
>  0 0-1 0.50000000
>       18
>  1-1 0 0.00000000
>  0-1 0-0.00000000
>  0 0 1 0.50000000
>       19
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.50000000
>       20
> -1 1 0 0.00000000
> -1 0 0-0.00000000
>  0 0-1 0.50000000
>       21
> -1 0 0 0.00000000
>  0-1 0-0.00000000
>  0 0 1 0.50000000
>       22
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.50000000
>       23
>  1 0 0 0.00000000
>  1-1 0-0.00000000
>  0 0-1 0.50000000
>       24
>
>
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> With Regards
> Shakeel
>
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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