[xcrysden] create supercell from Mishchenko, BSUIR

[Мищенко В.Н.]

Good afternoon,

For modeling purposes in the Quantum Espresso program (version 7.4.1), I 
want to create an input file scf.in that would include a supercell 
combining two materials with different crystal lattices - diamond 
(lattice parameter ibrav=2) and vertical graphene (lattice parameter 
ibrav=12), whose plane is perpendicular to the surface of the diamond. 
For the input file, I chose ibrav = 0 and a number of other parameters, 
which are presented below in the scf.in file. However, when viewing the 
resulting structure, which is shown  as an image from the XCrySden 
program (version xcrysden-1.5.60-bin-semishared), I found a number of 
discrepancies between the stated number of carbon atoms (their total 
number in the ATOMIC_POSITIONS alat section is 24) and the number of 
atoms, which is greater than 30 and shown in the structure image. There 
are also other discrepancies.

Could you advise me on a possible solution to this problem?

Sincerely,

Valery Mishchenko

PhD, BSUIR

&control

   calculation='scf',

   prefix='gra',

   verbosity= 'low',

   pseudo_dir = './',

   outdir='./',

/

&system

   ibrav=0,

   celldm(1)=6.64245

   nbnd=48,

   nat=24,

   ntyp=1,

   ecutwfc=40,

/

&electrons

    conv_thr = 1d-06,

/

ATOMIC_SPECIES

C  12.011 C_ONCV_PBE-1.2.upf

CELL_PARAMETERS (alat)

    1.00  0.00   0.00

    0.00  2.00   0.00

    0.00  0.00   2.00

ATOMIC_POSITIONS alat

   C   0.00  0.00  0.00

   C   0.00  0.00  1.00

   C   0.00  1.00  1.00

   C   1.00  1.00  1.00

   C   1.00  1.00  0.00

   C   1.00  0.00  0.00

   C   0.00  1.00  0.00

   C   1.00  1.00  1.00

   C   0.00  0.50  0.50

   C   0.50  0.50  0.00

   C   0.50  0.50  1.00

   C   0.50  0.00  0.50

   C   0.50  1.00  0.50

   C   1.00  0.50  0.50

   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

1 1 1 0 0 0
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&control
  calculation='scf',
  prefix='gra',
  verbosity= 'low',
  pseudo_dir = './',
  outdir='./',
/

&system
  ibrav=0,
  celldm(1)=6.64245
  nbnd=48,
  nat=24,
  ntyp=1,
  ecutwfc=40,
/

&electrons
   conv_thr = 1d-06,
/
ATOMIC_SPECIES
C  12.011 C_ONCV_PBE-1.2.upf

CELL_PARAMETERS (alat)
   1.00  0.00   0.00
   0.00  2.00   0.00
   0.00  0.00   2.00
  
ATOMIC_POSITIONS alat
  C   0.00  0.00  0.00 
  C   0.00  0.00  1.00 
  C   0.00  1.00  1.00
  C   1.00  1.00  1.00
  C   1.00  1.00  0.00
  C   1.00  0.00  0.00
  C   0.00  1.00  0.00
  C   1.00  1.00  1.00
  C   0.00  0.50  0.50
  C   0.50  0.50  0.00
  C   0.50  0.50  1.00
  C   0.50  0.00  0.50
  C   0.50  1.00  0.50
  C   1.00  0.50  0.50
  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
1 1 1 0 0 0

   
   
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