I have checked n time the structure. and also I saw the structure with xcrysden
all things are correct.
but this error really confused me .
Error in routine check_atoms (1): atoms # 1 and # 2 differ by lattice vector (-1, 0, 1)
Dear Esmaeil,
I guess that at least one atom is out of the simulation box. Some visualization code automatically put the atoms inside the box. See the input file and find which atom has one or more coordinates larger then the box size along each direction and shift them back to the box by length of the box along the respective direction.
This error mean when try to run file and make repetition according to symmetric of crystal structure you set not done
Because find atoms doesn't support this kind of symmetric rules
This happen probably because you don't use the most irreducible atoms and quantum espresso start it's work from it not from conventional cell
What's mean and how to get
First open your structure in xcrysden
Then from display list chose primitive cell
Then your cell will reduced to small one
Then in end of xcrysden find shape of two boxes chose one which has two atom this bottom make it reduced to asymmetric atoms the most irreducible
Then from file save xsf structure
İn this save file go down to mid of file will find atom
Positions use this positions
Hi Esmaeil Rahmatpour
probably, you are trying to build a super cell if so :
I have faced this problem too, try to multiply the entry lattice parameters ( A, B, C ) in system card regarding the super cell you want to build. for instance, if you want to build a 2 * 2 * 3 super cell you need to multiply A, B and C by 2, 2 and 3 respectively.
by doing such changes you will have A cell instead of multiple cells besides each other. therefore, The Quantum espresso will have an integrated cell without any irregularity.
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