[QE-users] the modeling of a hybrid semiconductor structure with ibrav=0 and nosym=.true.

[Мищенко В.Н.]

Dear QE forum!

I would like to ask a question regarding the modeling of a hybrid 
semiconductor structure that combines two materials with crystal 
lattices having different values for the parameter ibrav=2 and ibrav=12. 
To describe this structure, the parameters ibrav=0 and nosym=.true. were 
chosen, and the values of the remaining input parameters are presented 
in the appendix, in the file diam.scf.in. The coordinates of all atoms 
were selected using the XCrySden program.

When running the diam.scf.in file in QE 7.4.1, I receive the error 
message:

  Error in routine check_atoms (1): atoms # 1 and # 2 differ by lattice 
vector (-1, -1, 0) in crystal axis

When attempting to continue the modeling after removing atom number 2 
from the list, the program again returns a similar error, but this time 
between the first and third atoms specified in the ATOMIC_POSITIONS 
alat.

I'd like to ask: is there any way to avoid this error while maintaining 
the original number of atoms at 24?

Best regards,

Valery Mishchanka

PhD, Assoc. Prof., BSUIR
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