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<p>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?</p>
<p>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).</p>
<p>ATOMIC_POSITIONS alat<br>
C 0.00 0.00 0.00<br>
C 0.00 0.00 1.00<br>
C 0.00 1.00 1.00 <font color="#ff0000"><- Atom 3</font><br>
C 1.00 1.00 1.00 <font color="#ff0000"><- Atom 4</font><br>
C 1.00 1.00 0.00<br>
C 1.00 0.00 0.00<br>
C 0.00 1.00 0.00<br>
C 1.00 1.00 1.00<font color="#ff0000"> <- Atom 8</font><br>
C 0.00 0.50 0.50<br>
C 0.50 0.50 0.00<br>
C 0.50 0.50 1.00<br>
C 0.50 0.00 0.50<br>
C 0.50 1.00 0.50<br>
C 1.00 0.50 0.50<br>
C 0.75 0.75 0.25<br>
C 0.25 0.25 0.25<br>
C 0.75 0.25 0.75<br>
C 0.25 0.75 0.75<br>
C 0.00 0.70 1.15<br>
C 0.00 1.10 1.15 <font color="#ff0000"><- Atom 20</font><br>
C 0.00 1.25 1.50<br>
C 0.00 1.10 1.85<br>
C 0.00 0.70 1.85<br>
C 0.00 0.55 1.50</p>
<p>Hope that helps,</p>
Gavin<br>
XCrySDen user
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<div class="moz-cite-prefix">On 12/14/2025 1:19 PM, Мищенко В.Н.
wrote:<br>
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cite="mid:5366268c7b5c9effddf54bf48efe36f6@bsuir.by">
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<p>Good afternoon,</p>
<p style="text-align: justify;">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.</p>
<p>Could you advise me on a possible solution to this problem?</p>
<p>Sincerely,</p>
<p>Valery Mishchenko</p>
<p>PhD, BSUIR</p>
<p>&control</p>
<p> calculation='scf',</p>
<p> prefix='gra',</p>
<p> verbosity= 'low',</p>
<p> pseudo_dir = './',</p>
<p> outdir='./',</p>
<p>/</p>
<p>&system</p>
<p> ibrav=0,</p>
<p> celldm(1)=6.64245</p>
<p> nbnd=48,</p>
<p> nat=24,</p>
<p> ntyp=1,</p>
<p> ecutwfc=40,</p>
<p>/</p>
<p>&electrons</p>
<p> conv_thr = 1d-06,</p>
<p>/</p>
<p>ATOMIC_SPECIES</p>
<p>C 12.011 C_ONCV_PBE-1.2.upf</p>
<p>CELL_PARAMETERS (alat)</p>
<p> 1.00 0.00 0.00</p>
<p> 0.00 2.00 0.00</p>
<p> 0.00 0.00 2.00</p>
<p>ATOMIC_POSITIONS alat</p>
<p> C 0.00 0.00 0.00</p>
<p> C 0.00 0.00 1.00</p>
<p> C 0.00 1.00 1.00</p>
<p> C 1.00 1.00 1.00</p>
<p> C 1.00 1.00 0.00</p>
<p> C 1.00 0.00 0.00</p>
<p> C 0.00 1.00 0.00</p>
<p> C 1.00 1.00 1.00</p>
<p> C 0.00 0.50 0.50</p>
<p> C 0.50 0.50 0.00</p>
<p> C 0.50 0.50 1.00</p>
<p> C 0.50 0.00 0.50</p>
<p> C 0.50 1.00 0.50</p>
<p> C 1.00 0.50 0.50</p>
<p> C 0.75 0.75 0.25</p>
<p> C 0.25 0.25 0.25</p>
<p> C 0.75 0.25 0.75</p>
<p> C 0.25 0.75 0.75</p>
<p> C 0.00 0.70 1.15</p>
<p> C 0.00 1.10 1.15</p>
<p> C 0.00 1.25 1.50</p>
<p> C 0.00 1.10 1.85</p>
<p> C 0.00 0.70 1.85</p>
<p> C 0.00 0.55 1.50</p>
<p>K_POINTS automatic</p>
<p>1 1 1 0 0 0</p>
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