Hi........Su Yuehua,
I do not know why the 2nd format is working. I suggest you to
use this format which will work always.......
*FDF file:*
AtomicCoordinatesFormat Ang
block AtomicCoordinatesAndAtomicSpecies <input.xyz
*xyz file:*
%block AtomicCoordinatesAndAtomicSpecies
-3.202214 -1.427685 -20.13783 1
-1.081828 3.333214 -20.13778 1
-2.347188 2.603366 -20.13764 1
-1.084830 -3.332176 -20.13768 1
0.3678011 -3.485905 -20.13774 1
2.837022 2.059426 -20.13779 1
1.750359 3.035731 -20.13764 1
2.834946 -2.061366 -20.13757 1
%endblock AtomicCoordinatesAndAtomicSpecies
To create this xyz file, you can write a fortran or c program.
Best wishes,
Pralok
On Wed, Sep 15, 2010 at 9:16 PM, xu yuehua <[email protected]> wrote:
> hi all:
> i am now a beginner here, i used a xyz file as a input for block
> AtomicCoordinatesAndAtomicSpecies
> now, i am wondering whether i can use the second format as a input, i.e
> replace the 1 with the C or H.
> AND another question is whether the input atomic coordinates format can be
> available directly from other software, such as MS,.......?
>
> thanks a lot !!!!
>
> AtomicCoordinatesFormat Ang
> %block AtomicCoordinatesAndAtomicSpecies <input.xyz
> %endblock AtomicCoordinatesAndAtomicSpecies
>
> the first xyz file:
>
> -3.202214 -1.427685 -20.13783 1
> -1.081828 3.333214 -20.13778 1
> -2.347188 2.603366 -20.13764 1
> -1.084830 -3.332176 -20.13768 1
> 0.3678011 -3.485905 -20.13774 1
> 2.837022 2.059426 -20.13779 1
> 1.750359 3.035731 -20.13764 1
> 2.834946 -2.061366 -20.13757 1
>
> the second xyz.file:
> 8.591 4.487 -0.000 C
> 7.252 5.247 -0.000 C
> 5.924 4.467 -0.000 C
> 5.935 2.927 -0.000 C
> 12.654 -3.954 -0.000 C
> 13.993 -4.714 -0.000 H
> 14.004 -6.254 -0.000 H
> 12.676 -7.034 -0.000 C
> 12.642 -2.414 -0.000 C
> 12.620 0.666 -0.000 C
>
> --
> lalala lalala
>
--
Pralok Kumar Samanta
Theoretical Sciences Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur P.O, Bangalore-560064
Mobile: (+91)9535106196
