There is a facility, stucteditor provided by Robert Laskowski, for creating surfaces and substrates. The structeditor works under octave. You can do as follows to create a surface: s1=loadstruct("case.struct") s2=makeprimitive(s1) % it is necessary to create primitive unit cell n=[111] % n is normal vector in lattice coordinate. You can select any desired direction s3=makesurface(s2, n, 0, 26, 20) % 0 refers to an atom which should be in (0 0 0), 26 refers to the thickness of the material, vec refers to vacuum layer showstruct(s3) % to see what you have created
After creating the substrate you can deposit the addlayers. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4176 Fax No. :+98-0311-793 4800 E-mail :sjalali at phys.ui.ac.ir :sjalali at sci.ui.ac.ir :sjalali at mailaps.org :saeid.jalali.asadabadi at gmail.com :s_jalali_a at yahoo.com Homepage :http://sci.ui.ac.ir/~sjalali www :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -----Original Message----- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Sanjeev K. Srivastava Sent: Saturday, January 21, 2012 8:15 AM To: A Mailing list for WIEN2k users Subject: [Wien] How to prepare a thin-film-on-a-substrate structure? Dear Wien2k users I want to prepare a structure of CuO (monoclinic) thin film on LaAlO3 (cubic perovskite) substrate. Is it possible to do so in Wien2k? If yes, how? Best regards Sanjeev -- Dr. Sanjeev Kumar Srivastava Assistant Professor Department of Physics and Meteorology Indian Institute of Technology Kharagpur Kharagpur 721302 India Ph.: 0091-3222-283854 (Office) 0091-3222-283855 (Residence) Mobile: 0091-9735444091 ------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien