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<p style="text-align: justify;"><span style="font-size: 12pt; font-family: 'times new roman', times, serif;">Dear QE forum! </span></p>
<p style="text-align: justify;"><span style="font-size: 12pt; font-family: 'times new roman', times, serif;">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. </span></p>
<p style="text-align: justify;"><span style="font-size: 12pt; font-family: 'times new roman', times, serif;">When running the diam.scf.in file in QE 7.4.1, I receive the error message: </span></p>
<p style="text-align: justify;"><span style="font-size: 12pt; font-family: 'times new roman', times, serif;"> </span><span style="font-size: 12pt; font-family: 'times new roman', times, serif;">Error in routine check_atoms (1): atoms # 1 and # 2 differ by lattice vector (-1, -1, 0) in crystal axis </span></p>
<p style="text-align: justify;"><span style="font-size: 12pt; font-family: 'times new roman', times, serif;">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. </span></p>
<p style="text-align: justify;"><span style="font-size: 12pt; font-family: 'times new roman', times, serif;">I'd like to ask: is there any way to avoid this error while maintaining the original number of atoms at 24? </span></p>
<p style="text-align: justify;"><span style="font-size: 12pt; font-family: 'times new roman', times, serif;">Best regards, </span></p>
<p style="text-align: justify;"><span style="font-size: 12pt; font-family: 'times new roman', times, serif;">Valery Mishchanka </span></p>
<p><span style="font-size: 12pt; font-family: 'times new roman', times, serif;">PhD, Assoc. Prof., BSUIR</span></p>
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