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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