[xcrysden] how to open the Boundary window

Мищенко В.Н. mishchenko at bsuir.by
Fri Mar 6 16:07:47 CET 2026


Good afternoon,

I'd like to ask how to open the "Boundary" window in XCrySden version 
1.5.60. The AI ​​help suggests that XCrySden has a "Boundary" button, 
which is usually located on the right side of the control panel. 
However, I couldn't find this button anywhere.

  I need this button to visualize all 18 diamond atoms in a complete cell 
as part of a complex structure, along with the graphene atoms, if I 
specify only 8 internal carbon atoms in the ATOMIC_POSITION panel. 
Another method, via the "Modify" and "Number of units drawn" panels, 
suggested by the AI ​​help, doesn't open the "Display all atoms in the 
unit cell" option, and therefore, the 10 boundary carbon atoms that make 
up the 18-atom diamond cube aren't added.
Could you advise me on a possible solution to this problem?
Sincerely,

Valery Mishchenko

PhD, BSUIR
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&inputpp
prefix='diam'
outdir='./'
filplot= 'diam8A-22022026-plot0.pbe.pot',
plot_num=0
/
&plot
nfile=1
filepp(1)='diam8A-22022026-plot0.pbe.pot'
weight(1)=1.0
iflag=3
output_format=3
e1(1)=0.00, e1(2)=0.0, e1(3)=0.0
e2(1)=0.0, e2(2)=0.00, e2(3)=0.0
e3(1)=0.0, e3(2)=0.0, e3(3)=3.35
x0(1)=-0.40, x0(2)=0.20, x0(3)=0.0
nx=50, ny=50, nz=50
fileout='diam8A-22022026-plot0.pbe.pot.xsf'
/
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 &control
    calculation     = 'scf'
    prefix          = 'diam'
    verbosity       = 'low'
    pseudo_dir      = './'
    outdir          = './'
 !   tprnfor         = .true.
 !   tstress         = .true.
 /
 &system
    ibrav           = 0
    celldm(1)       = 6.64245
    nat             = 23
    ntyp            = 1
    ecutwfc         = 50
    ecutrho         = 300
    occupations     = 'smearing'
    smearing        = 'mp'
    degauss         = 0.01
    nbnd            = 160
!    lspinorb        = .true.
!    noncolin        = .true.
 /
 &electrons
    diagonalization = 'david'
    mixing_beta     = 0.7
    conv_thr        = 1.0d-10
 /
ATOMIC_SPECIES
  C  12.011 C_ONCV_PBE-1.2.upf
CELL_PARAMETERS (alat=  6.64245000)
   1.118450580   0.005398649  -0.078214151
  -0.032591306   1.280343565   0.160551462
  -0.352716649   0.229874779   3.355330044
ATOMIC_POSITIONS (alat)
C               -0.0219466381        0.2439483977        0.1363231014
C               -0.3342622004       -0.1957773354        1.2088426549
C               -0.2354867341        0.8402251883        1.0896947065
C                1.0004896850        1.1518498989        0.0302611141
C                0.2393868857        0.6883296299        0.5998860114
C                0.8012925975        0.4725501394        0.1756592015
C                0.2726761360        0.3002605936        1.1846629103
C                0.5209386230        0.0433259949        0.5731373435
C                0.6601885201        0.9452708441        0.6498711542
C                0.9582764375        0.8400957743        0.3384257764
C                0.3725158996        0.3555020548        0.3253817439
C                0.5212665001        0.0729939798        0.9596946592
C                0.0905917630        0.5933500059        1.0013934949
C               -0.1715681943       -0.0626169841        1.5696107401
C                0.1700446319        0.1174639974        1.5483572833
C                0.3960147445        0.0654032786        1.8857859244
C                0.2416494289        0.0417794955        2.2549058137
C               -0.1425041781        0.0099747821        2.2819593435
C               -0.3462667320       -0.0254585071        1.9378707510
C                0.4385691221        0.0487512116        2.5977173309
C                0.3019963079        0.0776619664        2.9755988145
C               -0.1004838454        0.0566630784        3.0046324405
C               -0.2891513921        0.0336146104        2.6486091439
K_POINTS automatic
6 6 6 0 0 0



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