[xcrysden] create supercell from Mishchenko, BSUIR

[Gavin Abo]

Should you have 24 unique positions in your .in file?  It looks like 
Atom 4 and 8 under ATOMIC_POSITIONS are not unique and have the same 
atomic position of 1,1,1.  Also, is the position of atom 20 correct, 
because that atom looks to be overlapping with Atom 3?

When opening the the .in file, did you try selecting the "reduce 
dimension to 0D"?  With that, it look like it displays just the 23 atoms 
(not the 24 because Atom 4 and 8 have identical positions).

ATOMIC_POSITIONS alat
   C   0.00  0.00  0.00
   C   0.00  0.00  1.00
   C   0.00  1.00  1.00 <- Atom 3
   C   1.00  1.00  1.00 <- Atom 4
   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 <- Atom 8
   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 <- Atom 20
   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

Hope that helps,

Gavin
XCrySDen user

On 12/14/2025 1:19 PM, Мищенко В.Н. wrote:
>
> 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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