From mishchenko at bsuir.by Fri Mar 6 16:07:47 2026 From: mishchenko at bsuir.by (=?UTF-8?Q?=D0=9C=D0=B8=D1=89=D0=B5=D0=BD=D0=BA=D0=BE_=D0=92=2E?= =?UTF-8?Q?=D0=9D=2E?=) Date: Fri, 06 Mar 2026 18:07:47 +0300 Subject: [xcrysden] how to open the Boundary window In-Reply-To: References: Message-ID: 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- &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' / -------------- next part -------------- A non-text attachment was scrubbed... Name: TermometrChage-22022026.jpg Type: image/jpeg Size: 94525 bytes Desc: not available URL: -------------- next part -------------- &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 From gabo13279 at gmail.com Fri Mar 6 20:33:51 2026 From: gabo13279 at gmail.com (Gavin Abo) Date: Fri, 6 Mar 2026 12:33:51 -0700 Subject: [xcrysden] how to open the Boundary window In-Reply-To: References: Message-ID: <9272b386-9b01-41fe-9370-ed779fe186f5@gmail.com> I don't quite follow what you're wanting to visualize.  So, you may have to elaborate further.  In the diam8A.scf.in that you attached, I see there are 23 atomic positions.  When viewed in XCrySden, I'm seeing 23 atoms that look to be displayed for all 23 atomic positions. I took a look at one of the positions, the one for atom 1 and it seems to be displayed exact were it was specified to be (as seen in carbon.pdf at [1]). [1] https://drive.google.com/file/d/11vgAILUk7y_HHhgc2P-KWTreSBPNU6St/view Kind Regards, Gavin XCrySDen user On 3/6/2026 8:07 AM, Мищенко В.Н. wrote: > > 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 > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: