I am a beginner in the Siesta software, and I'm having doubts about the atoms
that I put on the input file. The material that I'm studying it's AlFeO3. This compound has an orthorhombic symmetry and space group Pna21, and the base has 10 atom.
The formula units per cell are 8, so in my case there are 40 atoms in the %block AtomicCoordinatesAndAtomicSpecies
Do I have to put only the atoms base (10 atoms) or the 40 atoms that I have in the unit
cell?
Thanks
Hi Guilherme!
Siesta doesn't analyse the symetry of the cell. So you have to put all the atoms of the unit cell with its coordinates!
Be carefull with the number of digits of the coordinates.
Good luck!
Hi Christian,
First of all, thanks for answer...
Second, when you said "Be carefull with the number of digits of the coordinates"... you wanna say that is not good I put much digits on position of the atoms, ??
e.g. for one atom of Iron (x,y,z) = 0.927590798 1.316758602 5.366843985
it's much digits? how much is good to put?
Thanks!
on the contrary, don't use a few digits.
What you show for iron is enough.
How much digits?, it is not specify in manual, but I believe it use single precision.
regards
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