Gdis can read several other formats and save a geometry as fdf. If you have
Materials Studio, it it straight-forward to translate a cell file to fdf.
The reason why they went for the slightly more complicated coordinate format is
(I suspect) that you have to allow for different pseudopotentials and basis sets
on atoms of the same element. It is not uncommon in surface calculations to
treat surface atoms with more accuracy than those in the bulk.
Herbert
xu yuehua 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
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532
