[Wien] (no subject)

[Muhammad Sajjad]

here is optimized SnO2 structure

blebleble

P   LATTICE,NONEQUIV.ATOMS:  2
136_P42/mnm
MODE OF CALC=RELA
unit=bohr
  8.990462  8.990462  6.039906 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000
Z=0.00000000
          MULT= 2          ISPLIT=
8
      -1: X=0.50000000 Y=0.50000000
Z=0.50000000
Sn4+       NPT=  781  R0=0.00001000 RMT= 1.99        Z:
50.0
LOCAL ROT MATRIX:    0.7071068 0.7071068
0.0000000
                    -0.7071068 0.7071068
0.0000000
                     0.0000000 0.0000000
1.0000000
ATOM  -2: X=0.30710000 Y=0.30710000
Z=0.00000000
          MULT= 4          ISPLIT=
8
      -2: X=0.69290000 Y=0.69290000
Z=0.00000000
      -2: X=0.19290000 Y=0.80710000
Z=0.50000000
      -2: X=0.80710000 Y=0.19290000
Z=0.50000000
O 2-       NPT=  781  R0=0.00010000 RMT= 1.72        Z:
8.0
LOCAL ROT MATRIX:    0.0000000-0.7071068
0.7071068
                     0.0000000 0.7071068
0.7071068
                    -1.0000000 0.0000000
0.0000000
  16      NUMBER OF SYMMETRY
OPERATIONS
-1 0 0
0.00000000
 0-1 0
0.00000000
 0 0-1
0.00000000

1
-1 0 0
0.00000000
 0-1 0
0.00000000
 0 0 1
0.00000000

2
 0-1 0
0.00000000
-1 0 0
0.00000000
 0 0-1
0.00000000

3
 0-1 0
0.00000000
-1 0 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 0 0
0.00000000
 0 0 1
0.00000000

6
 1 0 0
0.00000000
 0 1 0
0.00000000
 0 0-1
0.00000000

7
 1 0 0
0.00000000
 0 1 0
0.00000000
 0 0 1
0.00000000

8
 0 1 0
0.50000000
-1 0 0
0.50000000
 0 0 1
0.50000000

9
 0-1 0
0.50000000
 1 0 0
0.50000000
 0 0-1
0.50000000

10
 0-1 0
0.50000000
 1 0 0
0.50000000
 0 0 1
0.50000000

11
-1 0 0
0.50000000
 0 1 0
0.50000000
 0 0-1
0.50000000

12
-1 0 0
0.50000000
 0 1 0
0.50000000
 0 0 1
0.50000000

13
 1 0 0
0.50000000
 0-1 0
0.50000000
 0 0-1
0.50000000

14
 1 0 0
0.50000000
 0-1 0
0.50000000
 0 0 1
0.50000000

15
 0 1 0
0.50000000
-1 0 0
0.50000000
 0 0-1
0.50000000

16


On Fri, Mar 4, 2016 at 1:22 PM, Qasim Mahmood <qasimmahmoodg at gmail.com>
wrote:

> Dear Wien2k users I want to optimize the the tetragonal structure of SnO2
> with space group 136_P42/mnm, the error of OPT_vol_-5.0
>
> Stop error will occure at the start, please help me, What should i do to
> overcome this error
>
> Thanks and and regards
> qasim
>
>
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> *Mr.Qasim Mahmood*
> *Ph.D Schollar, PU,Lahore,Pakistan*
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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