From owner-chemistry@ccl.net Sat Nov 4 08:45:00 2023 From: "Grigoriy Zhurko reg_zhurko|a|chemcraftprog.com" To: CCL Subject: CCL: Building the lattice vectors by the Miller indices for crystals Message-Id: <-55028-231104082056-31402-RZTwOaFp2QT2RjyVCPZlnw*_*server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1250 Date: Sat, 4 Nov 2023 15:20:45 +0300 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko]![chemcraftprog.com] Hello, I have implemented in my program Chemcraft a tool for building the Miller indices (Cleave surface). You can download a beta version for testing here: https://chemcraftprog.com/files/Chemcraft_b675bt_win64.zip I don’t have an experience of modeling crystals in programs like VASP, and I have a question. In the “Cleave surface” tool, you can specify three digits which determine new C lattice vector in terms of old, e.g. “1 1 1”. Then the program finds A and B lattice vectors, similarly in terms of old. This is done by the enumeration of possible A and B vectors which a both perpendicular to the C vector. However it is not clear, what of the variants should the algorithm choose. For example, for 1 1 1 C vector, possible lattice vectors variants are: -1 0 1 0 -1 1 1 1 1 1 -1 0 1 1 -2 1 1 1 Is the first variant better? Maybe Chemcraft should show the user a full list of possible lattice vectors, with the possibility to choose any element from this list? Grigoriy Zhurko https://chemcraftprog.com