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
&control
calculation = 'scf'
prefix = 'diam'
verbosity = 'low'
pseudo_dir = './'
outdir = './'
! tprnfor = .true.
! tstress = .true.
/
&system
ibrav = 0
celldm(1) = 6.64245
nat = 24
ntyp = 1
ecutwfc = 50
occupations = 'smearing'
smearing = 'mp'
degauss = 0.01
nbnd = 50
nosym =.true.
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
C 12.011 C.pbesol-n-kjpaw_psl.0.1.UPF
CELL_PARAMETERS (alat)
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
ATOMIC_POSITIONS alat
C 0.00 0.00 0.00
C 1.00 1.00 0.00
C 0.00 1.00 1.00
C 1.00 1.00 1.00
C 1.00 0.50 0.50
C 0.50 1.00 0.50
C 0.50 0.50 1.00
C 0.50 0.50 0.00
C 1.00 0.00 1.00
C 0.50 0.00 0.50
C 0.00 0.00 1.00
C 0.00 0.50 0.50
C 1.00 0.00 0.00
C 0.00 1.00 0.00
C 0.75 0.75 0.25
C 0.25 0.25 0.25
C 0.75 0.25 0.75
C 0.25 0.75 0.75
C 0.00 0.70 1.15
C 0.00 1.10 1.15
C 0.00 1.25 1.50
C 0.00 1.10 1.85
C 0.00 0.70 1.85
C 0.00 0.55 1.50
K_POINTS automatic
10 10 10 0 0 0
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