[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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